NP-MRD: Showing NP-Card for 2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0250403)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 13:12:58 UTC

Updated at

2022-09-07 13:12:59 UTC

NP-MRD ID

NP0250403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Exo-Dehydrochalepin belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Exo-Dehydrochalepin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, exo-Dehydrochalepin has been detected, but not quantified in, herbs and spices. 2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Abies koreana, Vachellia pennatula, Acaena splendens, Acanthus ilicifolius, Acer mandshuricum, Achillea ageratum, Achillea millefolium, Achlys triphylla, Spilanthes paniculata, Aconitum japonicum, Aconitum karakolicum, Acorus calamus, Acritopappus longifolius, Actaea cimicifuga, Actinidia chinensis, Adenophora stricta, Adenophora triphylla, Justicia adhatoda, Aegle marmelos, Tagetes erecta, Aglaia elliptica, Aglaia foveolata, Aglaia odorata, Aglaia rubiginosa, Aglaomorpha quercifolia, Ailanthus altissima, Ailanthus triphysa, Ajania fruticulosa, Ajania nubigena, Ajuga taiwanensis, Alangium platanifolium, Alchornea laxiflora, Allagopappus dichotomus, Allagopappus viscosissimus, Allium cepa, Allium chinense, Allium fistulosum, Allium victorialis, Alnus japonica, Aloe vera, Alpinia pinnanensis, Alpinia roxburghii, Amaranthus spinosus, Amsonia tomentosa, Anaphalis lactea, Anastatica hierochuntica, Annona cherimola, Annona glabra, Annona montana, Annona purpurea, Arachis hypogaea, Arachniodes standishii, Aralia elata, Aralia leschenaultii, Arctostaphylos patula, Ardisia elliptica, Arenaria kansuensis, Aristolochia chamissonis, Aristolochia cucurbitifolia, Aristolochia elegans, Aristolochia heterophylla, Aristolochia kaempferi, Aristolochia liukiuensis, Aristolochia manshuriensis, Artemisia arborescens, Artemisia eriopoda, Artemisia feddei, Artemisia giraldii, Artemisia herba-alba, Artemisia igniaria, Artemisia keiskeana, Artemisia phaeolepis, Artemisia sieversiana, Artemisia vestita, Arum italicum, Arundo donax, Asimina parviflora, Asparagus adscendens, Asparagus officinalis, Asplenium indicum, Aster koraiensis, Asteriscus sericeus, Astilbe chinensis, Astilbe rubra, Astragalus coluteocarpus, Astragalus macropus, Astragalus mongholicus, Astragalus schahrudensis, Astragalus sieversianus, Astragalus tragacantha, Atropa acuminata, Azadirachta indica, Bacopa monnieri, Picradeniopsis pringlei, Bauhinia forficata, Bauhinia purpurea, Begonia malabarica, Begonia nantoensis, Berchemia pakistanica, Berchemia racemosa, Betula alnoides, Bidens bipinnata, Biebersteinia heterostemon, Bituminaria bituminosa, Boerhavia diffusa, Bombax ceiba, Borassus flabellifer, Boschniakia rossica, Brandisia hancei, Breynia fruticosa, Brosimum gaudichaudii, Bruguiera gymnorhiza, Bryonia alba, Bulbophyllum odoratissimum, Bursera graveolens, Bursera tonkinensis, Byrsonima crassifolia, Calophyllum polyanthum, Calycanthus chinensis, Calyptranthes pallens, Camellia japonica, Campylospermum flavum, Capparis spinosa, Caraipa densifolia, Carpesium longifolium, Carpesium macrocephalum, Carthamus mareoticus, Carthamus tinctorius, Caryopteris tangutica, Casearia membranacea, Cassia fistula, Cassytha filiformis, Castanopsis fissa, Cedrelopsis grevei, Cedrus deodara, Ceiba pentandra, Celastrus flagellaris, Celosia argentea, Centaurea arenaria, Centaurea aspera, Centaurea cadmea, Centaurea horrida, Centaurea jacea, Centaurea regia, Centella asiatica, Centrosema molle, Chaenomeles japonica, Chamaecyparis formosensis, Chenopodium ficifolium, Chenopodium vulvaria, Chione venosa, Chromolaena odorata, Chrysosplenium flagelliferum, Cinnamomum camphora, Cinnamomum kotoense, Cinnamomum subavenium, Cirsium palustre, Cistanche salsa, Citrullus colocynthis, Citrus hystrix, Citrus japonica, Clausena excavata, Clerodendrum colebrookianum, Clusia nemorosa, Coelogyne ovalis, Coniogramme japonica, Conyza bonariensis, Corchorus capsularis, Corchorus depressus, Cordia oncocalyx, Cordia trichotoma, Cornus capitata, Corymbia citriodora, Crataegus flava, Crateva religiosa, Cratoxylum cochinchinense, Cremanthodium discoideum, Cremastra appendiculata, Crepis capillaris, Crinum asiaticum, Croton cajucara, Croton glabellus, Croton laevigatus, Croton lechleri, Croton urucurana, Cryptolepis obtusa, Cucumis sativus, Cullen corylifolium, Cuphea wrightii, Curculigo orchioides, Cyathula officinalis, Cyclospermum leptophyllum, Cydonia oblonga, Cymbopogon martinii, Cynanchum bungei, Cynara humilis, Cynomorium songaricum, Dalbergia lanceolaria, Datisca glomerata, Decaneuropsis cumingiana, Delphinium venulosum, Dendrobium cariniferum, Dendrobium catenatum, Dendrobium chryseum, Dendrobium longicornu, Dendrobium thyrsiflorum, Desmostachya bipinnata, Deutzia corymbosa, Dialium excelsum, Dianthus chinensis, Dimocarpus fumatus, Dioscorea bulbifera, Dioscorea membranacea, Dioscorea oppositifolia, Dioscorea spongiosa, Dischidia formosana, Dodonaea viscosa, Dorstenia barteri, Dorstenia brasiliensis, Dorstenia elliptica, Dorstenia mannii, Dorstenia prorepens, Dorstenia psilurus, Dracaena cochinchinensis, Duhaldea cappa, Duranta erecta, Eleusine indica, Eleutherococcus brachypus, Eleutherococcus senticosus, Eleutherococcus sessiliflorus, Elliottia paniculata, Elsholtzia ciliata, Embelia ribes, Enkianthus campanulatus, Enkianthus cernuus, Eremurus chinensis, Erigeron canadensis, Eriogonum umbellatum, Tabernaemontana divaricata, Erythrina sigmoidea, Eucalyptus camaldulensis, Eucalyptus globulus, Eucalyptus saligna, Euchresta formosana, Tetradium glabrifolium, Tetradium daniellii, Euphorbia aleppica, Euphorbia altotibetica, Euphorbia boetica, Euphorbia dendroides, Euphorbia ebracteolata, Euphorbia kansui, Euphorbia macroclada, Euphorbia petiolata, Euptelea polyandra, Eurycoma longifolia, Evolvulus nummularius, Eysenhardtia platycarpa, Fatsia japonica, Fibraurea tinctoria, Ficus conraui, Ficus glumosa, Ficus lyrata, Ficus microcarpa, Ficus mucuso, Ficus pandurata, Ficus polita, Ficus pumila, Ficus sagittata, Flacourtia indica, Flemingia stricta, Flueggea tinctoria, Flueggea virosa, Foeniculum vulgare, Forsythia suspensa, Fraxinus malacophylla, Fraxinus ornus, Fritillaria verticillata, Galega officinalis, Galphimia glauca, Ganoderma applanatum, Garcinia griffithii, Gastrodia elata, Gentiana algida, Gentiana lutea, Gentiana macrophylla, Gentiana scabra, Gentiana siphonantha, Gentiana tibetica, Glochidion zeylanicum, Gnetum montanum, Gnetum pendulum, Goniothalamus sesquipedalis, Gonocaryum calleryanum, Tanacetum ferulaceum, Grewia bicolor, Guaiacum officinale, Guapira graciliflora, Guilandina bonduc, Gymnopetalum integrifolium, Gynura japonica, Halenia elliptica, Halimodendron halodendron, Halocharis hispida, Harrisonia perforata, Hebanthe eriantha, Hedera nepalensis, Hedera rhombea, Hedychium coronarium, Helianthus radula, Helichrysum arenarium, Helichrysum stoechas, Helwingia chinensis, Schefflera venulosa, Hibiscus moscheutos, Hibiscus taiwanensis, Hoodia gordonii, Houttuynia cordata, Humulus lupulus, Hydrangea chinensis, Hydrastis canadensis, Hymenaea martiana, Hymenidium davidii, Hymenodictyon floribundum, Hyoscyamus niger, Hypericum erectum, Hypericum geminiflorum, Hypericum monogynum, Hyptis brevipes, Mesosphaerum suaveolens, Icacina oliviformis, Incarvillea delavayi, Inula grantioides, Inula japonica, Iostephane heterophylla, Iphiona scabra, Ipomoea nil, Iresine diffusa, Iris domestica, Isodon angustifolius, Isodon japonicus, Isodon phyllostachys, Isodon rubescens, Isodon umbrosus, Ixora coccinea, Jatropha maheshwarii, Juncus effusus, Juniperus formosana, Himalaiella deltoidea, Justicia flava, Kadsura coccinea, Kadsura heteroclita, Kaempferia angustifolia, Khaya anthotheca, Khaya senegalensis, Koenigia coriaria, Krameria bicolor, Lactuca sativa, Lagerstroemia speciosa, Lagotis yunnanensis, Lantana camara, Lantana strigocamara, Laportea ovalifolia, Lavandula canariensis, Lawsonia inermis, Leontopodium nanum, Lepechinia caulescens, Leptopus chinensis, Leucas inflata, Leucosceptrum stellipilum, Levisticum officinale, Liatris aspera, Licania pyrifolia, Licaria triandra, Ligularia atroviolacea, Ligularia dolichobotrys, Ligularia hodgsonii, Ligularia intermedia, Ligularia sagitta, Ligularia tongolensis, Ligusticum porteri, Ligustrum obtusifolium, Limonium axillare, Lindera communis, Lindera glauca, Liriope spicata, Lonicera hypoleuca, Lotus creticus, Lupinus pubescens, Lysimachia japonica, Dolichandra unguis-cati, Machilus zuihoensis, Macrococculus pomiferus, Maesopsis eminii, Magnolia grandiflora, Magnolia odora, Magnolia sieboldii, Mallotus apelta, Mallotus repandus, Mandevilla hirsuta, Mandevilla martiana, Mandragora officinarum, Mangifera indica, Manilkara hexandra, Maquira coriacea, Marrubium anisodon, Matricaria chamomilla, Gymnosporia diversifolia, Melia azedarach, Melicope micrococca, Melochia tomentosa, Mimosa tenuiflora, Mimusops elengi, Mirabilis himalaica, Fleroya stipulosa, Molineria capitulata, Glinus oppositifolius, Monochaetum vulcanicum, Morinda citrifolia, Morus insignis, Mosla dianthera, Mosla soochowensis, Musa paradisiaca, Mutisia acerosa, Myrianthus arboreus, Nardostachys jatamansi, Nauclea orientalis, Nealchornea yapurensis, Nelumbo nucifera, Neolitsea hiiranensis, Nepeta tuberosa, Newbouldia laevis, Nicotiana glauca, Nothapodytes nimmoniana, Hansenia forbesii, Nyctanthes arbor-tristis, Nymphaea elegans, Ochna afzelii, Ocimum tenuiflorum, Oenothera biennis, Oldenlandia corymbosa, Oldenlandia herbacea, Onychium japonicum, Ophiopogon intermedius, Ophiopogon japonicus, Ophiopogon planiscapus, Ophiorrhiza kuroiwae, Ophiorrhiza liukiuensis, Ophiorrhiza pumila, Dactylorhiza hatagirea, Oreocnide frutescens, Osbeckia chinensis, Osmanthus fortunei, Osmanthus heterophyllus, Otanthus maritimus, Ouratea castaneifolia, Oxyanthus pallidus, Paeonia suffruticosa, Paliurus hemsleyanus, Panax ginseng, Panax japonicus, Panax pseudoginseng, Panax vietnamensis, Pancovia laurentii, Paris polyphylla, Parthenium hysterophorus, Paspalum scrobiculatum, Passiflora oerstedii, Patrinia rupestris, Paullinia pinnata, Pedalium murex, Pellionia repens, Peltophorum dubium, Penianthus zenkeri, Peperomia blanda, Perilla frutescens, Periploca sepium, Peristrophe japonica, Persicaria lapathifolia, Petasites formosanus, Peucedanum praeruptorum, Phlomoides hamosa, Phlomoides tuberosa, Phoradendron reichenbachianum, Phyllanthus emblica, Phyllanthus oligospermus, Physalis sordida, Picea neoveitchii, Picramnia antidesma, Picramnia latifolia, Pinellia ternata, Pinus sylvestris, Piper methysticum, Piper nigrum, Piper pedicellatum, Piper schmidtii, Piper umbellatum, Pitavia punctata, Platycladus orientalis, Platycodon grandiflorus, Pluchea lanceolata, Plumbago zeylanica, Plumeria rubra, Poa huecu, Polyalthia suberosa, Polygonatum kingianum, Persicaria nepalensis, Polyscias fulva, Pongamia pinnata, Poraqueiba guianensis, Prangos pabularia, Primula macrophylla, Prinsepia utilis, Protium heptaphyllum, Prunella vulgaris, Prunus africana, Prunus armeniaca, Prunus cornuta, Prunus davidiana, Prunus dulcis, Prunus zippeliana, Psacalium megaphyllum, Psidium cattleyanum, Psidium guajava, Psittacanthus cucullaris, Psychotria correae, Pteris ensiformis, Pteris multifida, Pterospermum xylocarpum, Ptilostemon chamaepeuce, Pulicaria incisa, Pulicaria laciniata, Punica granatum, Pycnanthus angolensis, Pyrus pashia, Ranunculus laetus, Reissantia buchananii, Reseda suffruticosa, Retrophyllum rospigliosii, Rhamnus wightii, Rhinacanthus nasutus, Rhizophora apiculata, Rhizopus oryzae, Rhodiola kirilowii, Rhodiola rosea, Rhododendron barbatum, Rhododendron latoucheae, Robinsonecio gerberifolius, Rohdea chinensis, Roldana angulifolia, Roldana lobata, Rorippa indica, Rosa laevigata, Rosa taiwanensis, Rosa transmorrisonensis, Rourea minor, Rubia argyi, Rubia yunnanensis, Rubus coreanus, Rubus pungens, Ruellia patula, Ruellia tuberosa, Ruscus aculeatus, Sagittaria sagittifolia, Sagittaria trifolia, Salsola collina, Salvadora persica, Salvia aegyptiaca, Salvia bucharica, Salvia caespitosa, Salvia deserta, Salvia eriophora, Salvia macrosiphon, Salvia moorcroftiana, Salvia palaestina, Salvia sahendica, Salvia staminea, Salvia tomentosa, Salvia trijuga, Salvia verticillata, Sambucus nigra, Sanguisorba alpina, Sanguisorba officinalis, Santolina chamaecyparissus, Sapium haematospermum, Sargentodoxa cuneata, Satureja montana, Sauromatum giganteum, Saussurea controversa, Saussurea costus, Saussurea involucrata, Saussurea medusa, Saussurea parviflora, Scaphium affine, Scorzonera cretica, Scorzonera hispanica, Scrophularia ningpoensis, Scutellaria amoena, Scutellaria lateriflora, Semialarium mexicanum, Senecio bonariensis, Senna auriculata, Senna didymobotrya, Serenoa repens, Sida spinosa, Sigesbeckia orientalis, Sigesbeckia pubescens, Simaba orinocensis, Sinapis arvensis, Sinopodophyllum hexandrum, Siphoneugena densiflora, Smallanthus maculatus, Smilax china, Smilax lebrunii, Solanum aethiopicum, Solanum anguivi, Solanum chrysotrichum, Solanum crispum, Solanum sisymbriifolium, Solanum virginianum, Soroseris hookeriana, Sparganium stoloniferum, Sporobolus cynosuroides, Spathelia excelsa, Spathodea campanulata, Sphaerophysa salsula, Spiraea formosana, Stellaria media, Stenochlaena palustris, Strobilanthes yunnanensis, Symplocos racemosa, Syringa reticulata, Syzygium sandwicense, Tabernaemontana laeta, Tadehagi triquetrum, Tanacetum vulgare, Taraxacum mongolicum, Taraxacum officinale, Taxus mairei, Taxus wallichiana, Tecoma stans, Tectona grandis, Tephrosia candida, Terminalia arjuna, Terminalia glabrescens, Tetracentron sinense, Tetraena coccinea, Tetrapanax papyrifer, Thalictrum aquilegiifolium, Thalictrum atriplex, Thalictrum simplex, Thulinella chrysantha, Tinospora sinensis, Tithonia longiradiata, Tolpis webbii, Toona ciliata, Toona sinensis, Trachelospermum asiaticum, Triadica sebifera, Trianthema portulacastrum, Tribulus terrestris, Trichilia claussenii, Trichilia elegans, Trichilia emetica, Tridax procumbens, Trifolium resupinatum, Triplostegia grandiflora, Triumfetta cordifolia, Trollius chinensis, Typha angustifolia, Uncaria hirsuta, Uncaria tomentosa, Urceola rosea, Urtica dioica, Vaccinium macrocarpon, Valeriana officinalis, Verbascum songaricum, Verbena brasiliensis, Verbena officinalis, Viburnum cylindricum, Viburnum dilatatum, Viburnum furcatum, Viburnum jucundum, Viburnum suspensum, Vigna unguiculata, Viguiera decurrens, Virola michelii, Viscum album, Viscum coloratum, Vitex negundo, Vitex quinata, Vochysia ferruginea, Warburgia stuhlmannii, Wisteria floribunda, Withania coagulans, Withania somnifera, Xanthium strumarium, Xylocarpus granatum, Xylopia aethiopica, Zaleya pentandra, Zanthoxylum ailanthoides, Zanthoxylum armatum, Zanthoxylum bungeanum, Zanthoxylum monophyllum, Zanthoxylum piasezkii, Ziziphora tenuior, Ziziphus jujuba, Ziziphus spina-christi and Tetraena simplex. This could make exo-dehydrochalepin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241210062D          

 41 45  0  0  0  0            999 V2000
    1.7116    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -8.9165   -0.5150    1.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0407   -1.6824    1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3658   -1.6485    0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4616   -0.4631   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -0.4563    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790    0.7053    0.7686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0673    2.0099    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.3787   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4285   -0.0197   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -0.3350   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.8988   -1.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1790    0.7857   -1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9703    1.1376   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.5090   -2.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    0.6947   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.0471   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.3014    0.5542 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2401    0.4697    0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -0.4728    0.8731 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7341   -1.1076   -0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -2.2358    0.2291 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0937   -2.8234   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435   -3.1619   -1.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4393   -1.9246    1.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7048   -2.2346    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682   -0.4551    1.6533 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3038    0.1836    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    0.1893    1.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2644    1.5021    1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.3852    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.1602    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    1.5120    0.1066 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7350    2.9492   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.4821    0.0872 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0740    0.8127    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    1.1551    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.3100   -0.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4235    2.7681   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958   -1.7885   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0689   -3.0852   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1984   -0.6348   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3929    0.4262    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8973   -0.5096    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1610   -0.5821    2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -1.7394    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5933   -2.6583    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -2.6096    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607    0.4364    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -0.4738   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558   -0.3994    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -1.4228    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    0.6678    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    1.9446    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    2.3808   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    2.8481    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -0.5836    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.7322   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -0.9887   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -1.2429   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -0.4785   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.6891   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.3182   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    2.2088   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    0.5849   -3.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.0635   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.3311   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265   -1.0483   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -0.6366    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -1.2549    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091   -2.9756    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8435   -2.1369   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6630   -3.7535   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812   -2.7531   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -2.5590    2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4238   -1.7175    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -0.3765    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389    0.1709   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741    0.2161    2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701    1.4735    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    1.2800    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    2.3784    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    1.9036    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.1178    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    3.4776    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    3.4645   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    2.9639   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    2.5557    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.1900    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -0.2929    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.3506    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.0691    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    3.2286   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    2.9195   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    3.3518    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212   -1.8652   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6213   -3.2450   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7949   -3.0749   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -3.9674   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2778   -0.8777   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    0.2972   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2424   -0.3568   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  3 39  1  0
 39 40  1  0
 39 41  1  0
 37  8  1  0
 28 19  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  1
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  1
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 19 69  1  1
 21 70  1  1
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  1
 27 77  1  0
 28 78  1  1
 29 79  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END


  Mrv0541 02241210062D          

 41 45  0  0  0  0            999 V2000
    1.7116    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304   -1.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3

> <INCHI_KEY>
NPJICTMALKLTFW-UHFFFAOYSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.8473

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13425737444298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.073641146333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
162.17940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.195   1.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.036   0.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.702   1.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.368   0.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.368  -1.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.702  -2.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.036  -1.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.498  -1.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.404  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.498   0.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.885   3.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.975   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.481   2.496   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.569   1.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.054   1.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.454   3.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.364   4.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.702  -3.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.368  -4.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.963  -3.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.297  -4.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.629  -3.612   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.629  -2.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.297  -1.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.963  -2.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.963  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.630   1.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.145   0.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.745  -0.769   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.963  -4.382   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.297  -3.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.628  -4.382   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.962  -3.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.962  -2.070   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.296  -1.301   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.628   0.236   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.628  -1.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.297  -2.070   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.296  -4.382   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.630  -3.612   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.963  -1.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   18                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   12                                                  
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    5   20   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   15   27   29                                                  
CONECT   29   28                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   31   37   41                                                  
CONECT   39   33   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
b-Sitosterol 3-O-b-D-galactopyranoside	Generator
Β-sitosterol 3-O-β-D-galactopyranoside	Generator

Chemical Formula

C₃₅H₆₀O₆

Average Mass

576.8473 Da

Monoisotopic Mass

576.43899 Da

IUPAC Name

2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

InChI Identifier

InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3

InChI Key

NPJICTMALKLTFW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies koreana	LOTUS Database	35616633
Acacia pennatula	LOTUS Database	35616633
Acaena splendens	LOTUS Database	35616633
Acanthus ilicifolius	LOTUS Database	35616633
Acer mandshuricum	LOTUS Database	35616633
Achillea ageratum	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Achlys triphylla	LOTUS Database	35616633
Acmella paniculata	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum karakolicum	LOTUS Database	35616633
Acorus calamus	LOTUS Database	35616633
Acritopappus longifolius	LOTUS Database	35616633
Actaea cimicifuga	LOTUS Database	35616633
Actinidia chinensis	LOTUS Database	35616633
Adenophora stricta	LOTUS Database	35616633
Adenophora triphylla	LOTUS Database	35616633
Adhatoda vasica	LOTUS Database	35616633
Aegle marmelos	LOTUS Database	35616633
African marigold	LOTUS Database	35616633
Aglaia elliptica	LOTUS Database	35616633
Aglaia foveolata	LOTUS Database	35616633
Aglaia odorata	LOTUS Database	35616633
Aglaia rubiginosa	LOTUS Database	35616633
Aglaomorpha quercifolia	LOTUS Database	35616633
Ailanthus altissima	LOTUS Database	35616633
Ailanthus triphysus	LOTUS Database	35616633
Ajania fruticulosa	LOTUS Database	35616633
Ajania nubigena	LOTUS Database	35616633
Ajuga taiwanensis	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Alchornea laxiflora	LOTUS Database	35616633
Allagopappus dichotomus	LOTUS Database	35616633
Allagopappus viscosissimus	LOTUS Database	35616633
Allium cepa	LOTUS Database	35616633
Allium chinense	LOTUS Database	35616633
Allium fistulosum	LOTUS Database	35616633
Allium victorialis	LOTUS Database	35616633
Alnus japonica	LOTUS Database	35616633
Aloe vera	LOTUS Database	35616633
Alpinia pinnanensis	LOTUS Database	35616633
Alpinia roxburghii	LOTUS Database	35616633
Amaranthus spinosus	LOTUS Database	35616633
Amsonia tomentosa	LOTUS Database	35616633
Anaphalis lactea	LOTUS Database	35616633
Anastatica hierochuntica	LOTUS Database	35616633
Annona cherimola	LOTUS Database	35616633
Annona glabra	LOTUS Database	35616633
Annona montana	LOTUS Database	35616633
Annona purpurea	LOTUS Database	35616633
Arachis hypogaea	LOTUS Database	35616633
Arachniodes standishii	LOTUS Database	35616633
Aralia elata	LOTUS Database	35616633
Aralia leschenaultii	LOTUS Database	35616633
Arctostaphylos patula	LOTUS Database	35616633
Ardisia elliptica	LOTUS Database	35616633
Arenaria kansuensis	LOTUS Database	35616633
Aristolochia chamissonis	LOTUS Database	35616633
Aristolochia cucurbitifolia	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Aristolochia heterophylla	LOTUS Database	35616633
Aristolochia kaempferi	LOTUS Database	35616633
Aristolochia liukiuensis	LOTUS Database	35616633
Aristolochia manshuriensis	LOTUS Database	35616633
Artemisia arborescens	LOTUS Database	35616633
Artemisia eriopoda	LOTUS Database	35616633
Artemisia feddei	LOTUS Database	35616633
Artemisia giraldii	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia igniaria	LOTUS Database	35616633
Artemisia keiskeana	LOTUS Database	35616633
Artemisia phaeolepis	LOTUS Database	35616633
Artemisia sieversiana	LOTUS Database	35616633
Artemisia vestita	LOTUS Database	35616633
Arum italicum	LOTUS Database	35616633
Arundo donax	LOTUS Database	35616633
Asimina parviflora	LOTUS Database	35616633
Asparagus adscendens	LOTUS Database	35616633
Asparagus officinalis	LOTUS Database	35616633
Asplenium indicum	LOTUS Database	35616633
Aster koraiensis	LOTUS Database	35616633
Asteriscus sericeus	LOTUS Database	35616633
Astilbe chinensis	LOTUS Database	35616633
Astilbe rubra	LOTUS Database	35616633
Astragalus coluteocarpus	LOTUS Database	35616633
Astragalus macropus	LOTUS Database	35616633
Astragalus mongholicus	LOTUS Database	35616633
Astragalus schahrudensis	LOTUS Database	35616633
Astragalus sieversianus	LOTUS Database	35616633
Astragalus tragacantha	LOTUS Database	35616633
Atropa acuminata	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Bacopa monnieri	LOTUS Database	35616633
Bahia pringlei	LOTUS Database	35616633
Bauhinia forficata	LOTUS Database	35616633
Bauhinia purpurea	LOTUS Database	35616633
Begonia malabarica	LOTUS Database	35616633
Begonia nantoensis	LOTUS Database	35616633
Berchemia pakistanica	LOTUS Database	35616633
Berchemia racemosa	LOTUS Database	35616633
Betula alnoides	LOTUS Database	35616633
Bidens bipinnata	LOTUS Database	35616633
Biebersteinia heterostemon	LOTUS Database	35616633
Bituminaria bituminosa	LOTUS Database	35616633
Boerhavia diffusa	LOTUS Database	35616633
Bombax ceiba	LOTUS Database	35616633
Borassus flabellifer	LOTUS Database	35616633
Boschniakia rossica	LOTUS Database	35616633
Brandisia hancei	LOTUS Database	35616633
Breynia fruticosa	LOTUS Database	35616633
Brosimum gaudichaudii	LOTUS Database	35616633
Bruguiera gymnorhiza	LOTUS Database	35616633
Bryonia alba	LOTUS Database	35616633
Bulbophyllum odoratissimum	LOTUS Database	35616633
Bursera graveolens	LOTUS Database	35616633
Bursera tonkinensis	LOTUS Database	35616633
Byrsonima crassifolia	LOTUS Database	35616633
Calophyllum polyanthum	LOTUS Database	35616633
Calycanthus chinensis	LOTUS Database	35616633
Calyptranthes pallens	LOTUS Database	35616633
Camellia japonica	LOTUS Database	35616633
Campylospermum flavum	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Caraipa densifolia	LOTUS Database	35616633
Carpesium longifolium	LOTUS Database	35616633
Carpesium macrocephalum	LOTUS Database	35616633
Carthamus mareoticus	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Caryopteris tangutica	LOTUS Database	35616633
Casearia membranacea	LOTUS Database	35616633
Cassia fistula	LOTUS Database	35616633
Cassytha filiformis	LOTUS Database	35616633
Castanopsis fissa	LOTUS Database	35616633
Cedrelopsis grevei	LOTUS Database	35616633
Cedrus deodara	LOTUS Database	35616633
Ceiba pentandra	LOTUS Database	35616633
Celastrus flagellaris	LOTUS Database	35616633
Celosia argentea	LOTUS Database	35616633
Centaurea arenaria	LOTUS Database	35616633
Centaurea aspera	LOTUS Database	35616633
Centaurea cadmea	LOTUS Database	35616633
Centaurea horrida	LOTUS Database	35616633
Centaurea jacea	LOTUS Database	35616633
Centaurea regia	LOTUS Database	35616633
Centella asiatica	LOTUS Database	35616633
Centrosema molle	LOTUS Database	35616633
Chaenomeles japonica	LOTUS Database	35616633
Chamaecyparis formosensis	LOTUS Database	35616633
Chenopodium ficifolium	LOTUS Database	35616633
Chenopodium vulvaria	LOTUS Database	35616633
Chione venosa	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Chrysosplenium flagelliferum	LOTUS Database	35616633
Cinnamomum camphora	LOTUS Database	35616633
Cinnamomum kotoense	LOTUS Database	35616633
Cinnamomum subavenium	LOTUS Database	35616633
Cirsium palustre	LOTUS Database	35616633
Cistanche salsa	LOTUS Database	35616633
Citrullus colocynthis	LOTUS Database	35616633
Citrus hystrix	LOTUS Database	35616633
Citrus japonica	LOTUS Database	35616633
Clausena excavata	LOTUS Database	35616633
Clerodendrum colebrookianum	LOTUS Database	35616633
Clusia nemorosa	LOTUS Database	35616633
Coelogyne ovalis	LOTUS Database	35616633
Coniogramme japonica	LOTUS Database	35616633
Conyza bonariensis	LOTUS Database	35616633
Corchorus capsularis	LOTUS Database	35616633
Corchorus depressus	LOTUS Database	35616633
Cordia oncocalyx	LOTUS Database	35616633
Cordia trichotoma	LOTUS Database	35616633
Cornus capitata	LOTUS Database	35616633
Corymbia citriodora	LOTUS Database	35616633
Crataegus flava	LOTUS Database	35616633
Crateva religiosa	LOTUS Database	35616633
Cratoxylum cochinchinense	LOTUS Database	35616633
Cremanthodium discoideum	LOTUS Database	35616633
Cremastra appendiculata	LOTUS Database	35616633
Crepis capillaris (L.) Wallr.	LOTUS Database	35616633
Crinum asiaticum	LOTUS Database	35616633
Croton cajucara	LOTUS Database	35616633
Croton glabellus	LOTUS Database	35616633
Croton laevigatus	LOTUS Database	35616633
Croton lechleri	LOTUS Database	35616633
Croton urucurana	LOTUS Database	35616633
Cryptolepis obtusa	LOTUS Database	35616633
Cucumis sativus	LOTUS Database	35616633
Cullen corylifolium	LOTUS Database	35616633
Cuphea wrightii	LOTUS Database	35616633
Curculigo orchioides	LOTUS Database	35616633
Cyathula officinalis	LOTUS Database	35616633
Cyclospermum leptophyllum	LOTUS Database	35616633
Cydonia oblonga	LOTUS Database	35616633
Cymbopogon martinii	LOTUS Database	35616633
Cynanchum bungei	LOTUS Database	35616633
Cynara humilis	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dalbergia lanceolaria	LOTUS Database	35616633
Datisca glomerata	LOTUS Database	35616633
Decaneuropsis cumingiana	LOTUS Database	35616633
Delphinium venulosum	LOTUS Database	35616633
Dendrobium cariniferum	LOTUS Database	35616633
Dendrobium catenatum	LOTUS Database	35616633
Dendrobium chryseum	LOTUS Database	35616633
Dendrobium longicornu	LOTUS Database	35616633
Dendrobium thyrsiflorum	LOTUS Database	35616633
Desmostachya bipinnata	LOTUS Database	35616633
Deutzia corymbosa	LOTUS Database	35616633
Dialium excelsum	LOTUS Database	35616633
Dianthus chinensis	LOTUS Database	35616633
Dimocarpus fumatus	LOTUS Database	35616633
Dioscorea bulbifera	LOTUS Database	35616633
Dioscorea membranacea	LOTUS Database	35616633
Dioscorea oppositifolia	LOTUS Database	35616633
Dioscorea spongiosa	LOTUS Database	35616633
Dischidia formosana	LOTUS Database	35616633
Dodonaea viscosa	LOTUS Database	35616633
Dorstenia barteri	LOTUS Database	35616633
Dorstenia brasiliensis	LOTUS Database	35616633
Dorstenia elliptica	LOTUS Database	35616633
Dorstenia mannii	LOTUS Database	35616633
Dorstenia prorepens	LOTUS Database	35616633
Dorstenia psilurus	LOTUS Database	35616633
Dracaena cochinchinensis	LOTUS Database	35616633
Duhaldea cappa	LOTUS Database	35616633
Duranta erecta	LOTUS Database	35616633
Eleusine indica	LOTUS Database	35616633
Eleutherococcus brachypus	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Eleutherococcus sessiliflorus	LOTUS Database	35616633
Elliottia paniculata	LOTUS Database	35616633
Elsholtzia ciliata	LOTUS Database	35616633
Embelia ribes	LOTUS Database	35616633
Enkianthus campanulatus	LOTUS Database	35616633
Enkianthus cernuus	LOTUS Database	35616633
Eremurus chinensis	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Eriogonum umbellatum	LOTUS Database	35616633
Ervatamia coronaria	LOTUS Database	35616633
Erythrina sigmoidea	LOTUS Database	35616633
Eucalyptus camaldulensis	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Eucalyptus saligna	LOTUS Database	35616633
Euchresta formosana	LOTUS Database	35616633
Euodia fargesii	LOTUS Database	35616633
Euodia hupehensis	LOTUS Database	35616633
Euphorbia aleppica	LOTUS Database	35616633
Euphorbia altotibetica	LOTUS Database	35616633
Euphorbia boetica	LOTUS Database	35616633
Euphorbia dendroides	LOTUS Database	35616633
Euphorbia ebracteolata	LOTUS Database	35616633
Euphorbia kansui	LOTUS Database	35616633
Euphorbia macroclada	LOTUS Database	35616633
Euphorbia petiolata	LOTUS Database	35616633
Euptelea polyandra	LOTUS Database	35616633
Eurycoma longifolia	LOTUS Database	35616633
Evolvulus nummularius	LOTUS Database	35616633
Eysenhardtia platycarpa	LOTUS Database	35616633
Fatsia japonica	LOTUS Database	35616633
Fibraurea tinctoria	LOTUS Database	35616633
Ficus conraui	LOTUS Database	35616633
Ficus glumosa	LOTUS Database	35616633
Ficus lyrata	LOTUS Database	35616633
Ficus microcarpa	LOTUS Database	35616633
Ficus mucuso	LOTUS Database	35616633
Ficus pandurata	LOTUS Database	35616633
Ficus polita	LOTUS Database	35616633
Ficus pumila	LOTUS Database	35616633
Ficus sagittata	LOTUS Database	35616633
Flacourtia indica	LOTUS Database	35616633
Flemingia stricta	LOTUS Database	35616633
Flueggea tinctoria	LOTUS Database	35616633
Flueggea virosa	LOTUS Database	35616633
Foeniculum vulgare	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Fraxinus malacophylla	LOTUS Database	35616633
Fraxinus ornus	LOTUS Database	35616633
Fritillaria verticillata	LOTUS Database	35616633
Galega officinalis	LOTUS Database	35616633
Galphimia glauca	LOTUS Database	35616633
Ganoderma applanatum	LOTUS Database	35616633
Garcinia griffithii	LOTUS Database	35616633
Gastrodia elata	LOTUS Database	35616633
Gentiana algida	LOTUS Database	35616633
Gentiana lutea	LOTUS Database	35616633
Gentiana macrophylla	LOTUS Database	35616633
Gentiana scabra	LOTUS Database	35616633
Gentiana siphonantha	LOTUS Database	35616633
Gentiana tibetica	LOTUS Database	35616633
Glochidion zeylanicum	LOTUS Database	35616633
Gnetum montanum	LOTUS Database	35616633
Gnetum pendulum	LOTUS Database	35616633
Goniothalamus sesquipedalis	LOTUS Database	35616633
Gonocaryum calleryanum	LOTUS Database	35616633
Gonospermum ferulaceum	LOTUS Database	35616633
Grewia bicolor Juss.	LOTUS Database	35616633
Guaiacum officinale	LOTUS Database	35616633
Guapira graciliflora	LOTUS Database	35616633
Guilandina bonduc	LOTUS Database	35616633
Gymnopetalum integrifolium	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Halenia elliptica	LOTUS Database	35616633
Halimodendron halodendron	LOTUS Database	35616633
Halocharis hispida	LOTUS Database	35616633
Harrisonia perforata	LOTUS Database	35616633
Hebanthe eriantha	LOTUS Database	35616633
Hedera nepalensis	LOTUS Database	35616633
Hedera rhombea	LOTUS Database	35616633
Hedychium coronarium	LOTUS Database	35616633
Helianthus radula	LOTUS Database	35616633
Helichrysum arenarium	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Helwingia chinensis	LOTUS Database	35616633
Heptapleurum venulosum	LOTUS Database	35616633
Hibiscus moscheutos	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633
Hoodia gordonii	LOTUS Database	35616633
Houttuynia cordata	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hydrangea chinensis	LOTUS Database	35616633
Hydrastis canadensis	LOTUS Database	35616633
Hymenaea martiana	LOTUS Database	35616633
Hymenidium davidii	LOTUS Database	35616633
Hymenodictyon floribundum	LOTUS Database	35616633
Hyoscyamus niger	LOTUS Database	35616633
Hypericum erectum	LOTUS Database	35616633
Hypericum geminiflorum	LOTUS Database	35616633
Hypericum monogynum	LOTUS Database	35616633
Hyptis brevipes	LOTUS Database	35616633
Hyptis suaveolens	LOTUS Database	35616633
Icacina oliviformis	LOTUS Database	35616633
Incarvillea delavayi	LOTUS Database	35616633
Inula grantioides	LOTUS Database	35616633
Inula japonica	LOTUS Database	35616633
Iostephane heterophylla	LOTUS Database	35616633
Iphiona scabra	LOTUS Database	35616633
Ipomoea nil	LOTUS Database	35616633
Iresine diffusa	LOTUS Database	35616633
Iris domestica	LOTUS Database	35616633
Isodon angustifolius	LOTUS Database	35616633
Isodon japonicus	LOTUS Database	35616633
Isodon phyllostachys	LOTUS Database	35616633
Isodon rubescens	LOTUS Database	35616633
Isodon umbrosus	LOTUS Database	35616633
Ixora coccinea	LOTUS Database	35616633
Jatropha maheshwarii	LOTUS Database	35616633
Juncus effusus	LOTUS Database	35616633
Juniperus formosana	LOTUS Database	35616633
Jurinea deltoidea	LOTUS Database	35616633
Justicia flava	LOTUS Database	35616633
Kadsura coccinea	LOTUS Database	35616633
Kadsura heteroclita	LOTUS Database	35616633
Kaempferia angustifolia	LOTUS Database	35616633
Khaya anthotheca	LOTUS Database	35616633
Khaya senegalensis	LOTUS Database	35616633
Koenigia coriaria	LOTUS Database	35616633
Krameria bicolor	LOTUS Database	35616633
Lactuca sativa	LOTUS Database	35616633
Lagerstroemia speciosa	LOTUS Database	35616633
Lagotis yunnanensis	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Lantana strigocamara	LOTUS Database	35616633
Laportea ovalifolia	LOTUS Database	35616633
Lavandula canariensis	LOTUS Database	35616633
Lawsonia inermis	LOTUS Database	35616633
Leontopodium nanum	LOTUS Database	35616633
Lepechinia caulescens	LOTUS Database	35616633
Leptopus chinensis	LOTUS Database	35616633
Leucas inflata	LOTUS Database	35616633
Leucosceptrum stellipilum	LOTUS Database	35616633
Levisticum officinale	LOTUS Database	35616633
Liatris aspera	LOTUS Database	35616633
Licania pyrifolia	LOTUS Database	35616633
Licaria triandra	LOTUS Database	35616633
Ligularia atroviolacea	LOTUS Database	35616633
Ligularia dolichobotrys	LOTUS Database	35616633
Ligularia hodgsonii	LOTUS Database	35616633
Ligularia intermedia	LOTUS Database	35616633
Ligularia sagitta	LOTUS Database	35616633
Ligularia tongolensis	LOTUS Database	35616633
Ligusticum porteri	LOTUS Database	35616633
Ligustrum obtusifolium	LOTUS Database	35616633
Limonium axillare	LOTUS Database	35616633
Lindera communis	LOTUS Database	35616633
Lindera glauca	LOTUS Database	35616633
Liriope spicata	LOTUS Database	35616633
Lonicera hypoleuca	LOTUS Database	35616633
Lotus creticus	LOTUS Database	35616633
Lupinus pubescens	LOTUS Database	35616633
Lysimachia japonica	LOTUS Database	35616633
Macfadyena unguis-cati	LOTUS Database	35616633
Machilus zuihoensis	LOTUS Database	35616633
Macrococculus pomiferus	LOTUS Database	35616633
Maesopsis eminii	LOTUS Database	35616633
Magnolia grandiflora	LOTUS Database	35616633
Magnolia odora	LOTUS Database	35616633
Magnolia sieboldii	LOTUS Database	35616633
Mallotus apelta	LOTUS Database	35616633
Mallotus repandus	LOTUS Database	35616633
Mandevilla hirsuta	LOTUS Database	35616633
Mandevilla martiana	LOTUS Database	35616633
Mandragora officinarum	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Manilkara hexandra	LOTUS Database	35616633
Maquira coriacea	LOTUS Database	35616633
Marrubium anisodon	LOTUS Database	35616633
Matricaria chamomilla	LOTUS Database	35616633
Maytenus diversifolia	LOTUS Database	35616633
Melia azedarach	LOTUS Database	35616633
Melicope micrococca	LOTUS Database	35616633
Melochia tomentosa	LOTUS Database	35616633
Mimosa tenuiflora	LOTUS Database	35616633
Mimusops elengi	LOTUS Database	35616633
Mirabilis himalaica	LOTUS Database	35616633
Mitragyna stipulosa	LOTUS Database	35616633
Molineria capitulata	LOTUS Database	35616633
Mollugo oppositifolia	LOTUS Database	35616633
Monochaetum vulcanicum	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Morus insignis	LOTUS Database	35616633
Mosla dianthera	LOTUS Database	35616633
Mosla soochowensis	LOTUS Database	35616633
Musa paradisiaca	LOTUS Database	35616633
Mutisia acerosa	LOTUS Database	35616633
Myrianthus arboreus	LOTUS Database	35616633
Nardostachys jatamansi	LOTUS Database	35616633
Nauclea orientalis	LOTUS Database	35616633
Nealchornea yapurensis	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Neolitsea hiiranensis	LOTUS Database	35616633
Nepeta tuberosa	LOTUS Database	35616633
Newbouldia laevis	LOTUS Database	35616633
Nicotiana glauca	LOTUS Database	35616633
Nothapodytes nimmoniana	LOTUS Database	35616633
Notopterygium franchetii	LOTUS Database	35616633
Nyctanthes arbor-tristis	LOTUS Database	35616633
Nymphaea elegans	LOTUS Database	35616633
Ochna afzelii	LOTUS Database	35616633
Ocimum tenuiflorum	LOTUS Database	35616633
Oenothera biennis	LOTUS Database	35616633
Oldenlandia corymbosa	LOTUS Database	35616633
Oldenlandia herbacea	LOTUS Database	35616633
Onychium japonicum	LOTUS Database	35616633
Ophiopogon intermedius	LOTUS Database	35616633
Ophiopogon japonicus	LOTUS Database	35616633
Ophiopogon planiscapus	LOTUS Database	35616633
Ophiorrhiza kuroiwai	LOTUS Database	35616633
Ophiorrhiza liukiuensis	LOTUS Database	35616633
Ophiorrhiza pumila	LOTUS Database	35616633
Orchis hatagirea	LOTUS Database	35616633
Oreocnide frutescens	LOTUS Database	35616633
Osbeckia chinensis	LOTUS Database	35616633
Osmanthus fortunei	LOTUS Database	35616633
Osmanthus heterophyllus	LOTUS Database	35616633
Otanthus maritimus	LOTUS Database	35616633
Ouratea castaneifolia	LOTUS Database	35616633
Oxyanthus pallidus	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633
Paliurus hemsleyanus	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Panax Japonicus	LOTUS Database	35616633
Panax pseudoginseng	LOTUS Database	35616633
Panax vietnamensis	LOTUS Database	35616633
Pancovia laurentii	LOTUS Database	35616633
Paris polyphylla	LOTUS Database	35616633
Parthenium hysterophorus	LOTUS Database	35616633
Paspalum scrobiculatum	LOTUS Database	35616633
Passiflora oerstedii	LOTUS Database	35616633
Patrinia rupestris	LOTUS Database	35616633
Paullinia pinnata	LOTUS Database	35616633
Pedalium murex	LOTUS Database	35616633
Pellionia repens	LOTUS Database	35616633
Peltophorum dubium	LOTUS Database	35616633
Penianthus zenkeri	LOTUS Database	35616633
Peperomia blanda	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Periploca sepium	LOTUS Database	35616633
Peristrophe japonica	LOTUS Database	35616633
Persicaria lapathifolia	LOTUS Database	35616633
Petasites formosanus	LOTUS Database	35616633
Peucedanum praeruptorum	LOTUS Database	35616633
Phlomoides hamosa	LOTUS Database	35616633
Phlomoides tuberosa	LOTUS Database	35616633
Phoradendron reichenbachianum	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Phyllanthus oligospermus	LOTUS Database	35616633
Physalis sordida	LOTUS Database	35616633
Picea neoveitchii	LOTUS Database	35616633
Picramnia antidesma	LOTUS Database	35616633
Picramnia latifolia	LOTUS Database	35616633
Pinellia ternata	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Piper methysticum	LOTUS Database	35616633
Piper nigrum	LOTUS Database	35616633
Piper pedicellatum	LOTUS Database	35616633
Piper schmidtii	LOTUS Database	35616633
Piper umbellatum	LOTUS Database	35616633
Pitavia punctata	LOTUS Database	35616633
Platycladus orientalis	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Pluchea lanceolata	LOTUS Database	35616633
Plumbago zeylanica	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Poa huecu	LOTUS Database	35616633
Polyalthia suberosa	LOTUS Database	35616633
Polygonatum kingianum	LOTUS Database	35616633
Polygonum nepalense	LOTUS Database	35616633
Polyscias fulva	LOTUS Database	35616633
Pongamia pinnata	LOTUS Database	35616633
Poraqueiba guianensis	LOTUS Database	35616633
Prangos pabularia	LOTUS Database	35616633
Primula macrophylla	LOTUS Database	35616633
Prinsepia utilis	LOTUS Database	35616633
Protium heptaphyllum	LOTUS Database	35616633
Prunella vulgaris	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Prunus armeniaca	LOTUS Database	35616633
Prunus cornuta	LOTUS Database	35616633
Prunus davidiana	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Prunus zippeliana	LOTUS Database	35616633
Psacalium megaphyllum	LOTUS Database	35616633
Psidium cattleianum	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Psittacanthus cucullaris	LOTUS Database	35616633
Psychotria correae	LOTUS Database	35616633
Pteris ensiformis	LOTUS Database	35616633
Pteris multifida	LOTUS Database	35616633
Pterospermum xylocarpum	LOTUS Database	35616633
Ptilostemon chamaepeuce	LOTUS Database	35616633
Pulicaria incisa	LOTUS Database	35616633
Pulicaria laciniata	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Pycnanthus angolensis	LOTUS Database	35616633
Pyrus pashia	LOTUS Database	35616633
Ranunculus laetus	LOTUS Database	35616633
Reissantia buchananii	LOTUS Database	35616633
Reseda suffruticosa	LOTUS Database	35616633
Retrophyllum rospigliosii	LOTUS Database	35616633
Rhamnus wightii	LOTUS Database	35616633
Rhinacanthus nasutus	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Rhizopus oryzae	LOTUS Database	35616633
Rhodiola kirilowii	LOTUS Database	35616633
Rhodiola rosea	LOTUS Database	35616633
Rhododendron barbatum	LOTUS Database	35616633
Rhododendron latoucheae	LOTUS Database	35616633
Robinsonecio gerberifolius	LOTUS Database	35616633
Rohdea chinensis	LOTUS Database	35616633
Roldana angulifolia	LOTUS Database	35616633
Roldana lobata	LOTUS Database	35616633
Rorippa indica	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rosa taiwanensis	LOTUS Database	35616633
Rosa transmorrisonensis	LOTUS Database	35616633
Rourea minor	LOTUS Database	35616633
Rubia argyi	LOTUS Database	35616633
Rubia yunnanensis	LOTUS Database	35616633
Rubus coreanus	LOTUS Database	35616633
Rubus pungens	LOTUS Database	35616633
Ruellia patula	LOTUS Database	35616633
Ruellia tuberosa	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Sagittaria sagittifolia	LOTUS Database	35616633
Sagittaria trifolia	LOTUS Database	35616633
Salsola collina	LOTUS Database	35616633
Salvadora persica	LOTUS Database	35616633
Salvia aegyptiaca	LOTUS Database	35616633
Salvia bucharica	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Salvia eriophora	LOTUS Database	35616633
Salvia macrosiphon	LOTUS Database	35616633
Salvia moorcroftiana	LOTUS Database	35616633
Salvia palaestina	LOTUS Database	35616633
Salvia sahendica	LOTUS Database	35616633
Salvia staminea	LOTUS Database	35616633
Salvia tomentosa	LOTUS Database	35616633
Salvia trijuga	LOTUS Database	35616633
Salvia verticillata	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Sanguisorba alpina	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Sapium haematospermum	LOTUS Database	35616633
Sargentodoxa cuneata	LOTUS Database	35616633
Satureja montana	LOTUS Database	35616633
Sauromatum giganteum	LOTUS Database	35616633
Saussurea controversa	LOTUS Database	35616633
Saussurea costus	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Saussurea parviflora	LOTUS Database	35616633
Scaphium affine	LOTUS Database	35616633
Scorzonera cretica	LOTUS Database	35616633
Scorzonera hispanica	LOTUS Database	35616633
Scrophularia ningpoensis	LOTUS Database	35616633
Scutellaria amoena	LOTUS Database	35616633
Scutellaria lateriflora	LOTUS Database	35616633
Semialarium mexicanum	LOTUS Database	35616633
Senecio bonariensis	LOTUS Database	35616633
Senna auriculata	LOTUS Database	35616633
Senna didymobotrya	LOTUS Database	35616633
Serenoa repens	LOTUS Database	35616633
Sida spinosa	LOTUS Database	35616633
Sigesbeckia orientalis	LOTUS Database	35616633
Sigesbeckia pubescens	LOTUS Database	35616633
Simaba orinocensis	LOTUS Database	35616633
Sinapis arvensis	LOTUS Database	35616633
Sinopodophyllum hexandrum	LOTUS Database	35616633
Siphoneugena densiflora	LOTUS Database	35616633
Smallanthus maculatus	LOTUS Database	35616633
Smilax china	LOTUS Database	35616633
Smilax lebrunii	LOTUS Database	35616633
Solanum aethiopicum	LOTUS Database	35616633
Solanum anguivi	LOTUS Database	35616633
Solanum chrysotrichum	LOTUS Database	35616633
Solanum crispum	LOTUS Database	35616633
Solanum sisymbriifolium	LOTUS Database	35616633
Solanum virginianum	LOTUS Database	35616633
Soroseris hookeriana	LOTUS Database	35616633
Sparganium stoloniferum	LOTUS Database	35616633
Spartina cynosuroides	LOTUS Database	35616633
Spathelia excelsa	LOTUS Database	35616633
Spathodea campanulata	LOTUS Database	35616633
Sphaerophysa salsula	LOTUS Database	35616633
Spiraea formosana	LOTUS Database	35616633
Stellaria media	LOTUS Database	35616633
Stenochlaena palustris	LOTUS Database	35616633
Strobilanthes yunnanensis	LOTUS Database	35616633
Symplocos racemosa	LOTUS Database	35616633
Syringa reticulata	LOTUS Database	35616633
Syzygium sandwicense	LOTUS Database	35616633
Tabernaemontana laeta Mart.	LOTUS Database	35616633
Tadehagi triquetrum	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Taraxacum mongolicum	LOTUS Database	35616633
Taraxacum officinale	LOTUS Database	35616633
Taxus mairei	LOTUS Database	35616633
Taxus wallichiana	LOTUS Database	35616633
Tecoma stans	LOTUS Database	35616633
Tectona grandis	LOTUS Database	35616633
Tephrosia candida	LOTUS Database	35616633
Terminalia arjuna	LOTUS Database	35616633
Terminalia glabrescens	LOTUS Database	35616633
Tetracentron sinense	LOTUS Database	35616633
Tetraena coccinea	LOTUS Database	35616633
Tetrapanax papyrifer	LOTUS Database	35616633
Thalictrum aquilegifolium	LOTUS Database	35616633
Thalictrum atriplex	LOTUS Database	35616633
Thalictrum simplex	LOTUS Database	35616633
Thulinella chrysantha	LOTUS Database	35616633
Tinospora sinensis	LOTUS Database	35616633
Tithonia longiradiata	LOTUS Database	35616633
Tolpis webbii	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Toona sinensis	LOTUS Database	35616633
Trachelospermum asiaticum	LOTUS Database	35616633
Triadica sebifera	LOTUS Database	35616633
Trianthema portulacastrum	LOTUS Database	35616633
Tribulus terrestris	LOTUS Database	35616633
Trichilia claussenii	LOTUS Database	35616633
Trichilia elegans	LOTUS Database	35616633
Trichilia emetica	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Trifolium resupinatum	LOTUS Database	35616633
Triplostegia grandiflora	LOTUS Database	35616633
Triumfetta cordifolia	LOTUS Database	35616633
Trollius chinensis	LOTUS Database	35616633
Typha angustifolia	LOTUS Database	35616633
Uncaria hirsuta	LOTUS Database	35616633
Uncaria tomentosa	LOTUS Database	35616633
Urceola rosea	LOTUS Database	35616633
Urtica dioica	LOTUS Database	35616633
Vaccinium macrocarpon	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Verbascum songaricum	LOTUS Database	35616633
Verbena brasiliensis	LOTUS Database	35616633
Verbena officinalis	LOTUS Database	35616633
Viburnum cylindricum	LOTUS Database	35616633
Viburnum dilatatum	LOTUS Database	35616633
Viburnum furcatum	LOTUS Database	35616633
Viburnum jucundum	LOTUS Database	35616633
Viburnum suspensum	LOTUS Database	35616633
Vigna unguiculata	LOTUS Database	35616633
Viguiera decurrens	LOTUS Database	35616633
Virola michelii	LOTUS Database	35616633
Viscum album	LOTUS Database	35616633
Viscum coloratum	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Vitex quinata	LOTUS Database	35616633
Vochysia ferruginea	LOTUS Database	35616633
Warburgia stuhlmannii	LOTUS Database	35616633
Wisteria floribunda	LOTUS Database	35616633
Withania coagulans	LOTUS Database	35616633
Withania somnifera	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Xylocarpus granatum	LOTUS Database	35616633
Xylopia aethiopica	LOTUS Database	35616633
Zaleya pentandra	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum armatum	LOTUS Database	35616633
Zanthoxylum bungeanum	LOTUS Database	35616633
Zanthoxylum monophyllum	LOTUS Database	35616633
Zanthoxylum piasezkii	LOTUS Database	35616633
Ziziphora tenuior	LOTUS Database	35616633
Ziziphus jujuba	LOTUS Database	35616633
Ziziphus spina-christi	LOTUS Database	35616633
Zygophyllum simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.71	ALOGPS
logP	6.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	70.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0039071

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018570

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14135678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0250403)

MOL for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0250403 (2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)