NP-MRD: Showing NP-Card for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0306884)

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Record Information

Version

2.0

Created at

2022-09-10 23:38:32 UTC

Updated at

2022-09-10 23:38:32 UTC

NP-MRD ID

NP0306884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Description

482-35-9 Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one is found in Acalypha australis, Acalypha indica, Acer glabrum, Acer negundo, Achillea millefolium, Acmella oleracea, Adenothamnus validus, Aesculus chinensis, Aesculus hippocastanum, Ageratina areolaris, Ailanthus altissima, Alangium platanifolium, Albizia julibrissin, Alkanna orientalis, Allium cepa, Allium neapolitanum, Alstroemeria pulchra, Althaea officinalis, Ammannia coccinea, Ammothamnus lehmannii, Anagallis arvensis, Anaphalis contorta, Anisodus luridus, Apocynum venetum, Arachis hypogaea, Aristolochia cucurbitifolia, Arnica discoidea, Arnica longifolia, Arnica montana, Arnica nevadensis, Arnica sachalinensis, Artabotrys hexapetalus, Artemisia alba, Artemisia annua, Artemisia herba-alba, Artemisia monosperma, Artemisia scoparia, Ascarina lucida, Asclepias curassavica, Aspalathus linearis, Asparagus officinalis, Asplenium viride, Asteriscus graveolens, Astilbe thunbergii, Astragalus angustifolius, Astragalus bornmuellerianus, Astragalus brachycarpus, Astragalus lagurus, Astragalus saganlugensis, Astragalus wagneri, Azadirachta indica, Baccharis dracunculifolia, Baccharis ochracea, Ballota hirsuta, Berberis sieboldii, Betula pendula, Betula pubescens, Bidens pilosa, Brachyglottis cassinioides, Brickellia coulteri, Brickellia secundiflora, Brickelliastrum fendleri, Bridelia ferruginea, Bupleurum rotundifolium, Byrsonima crassifolia, Calanticaria greggii, Calendula officinalis, Calluna vulgaris, Camellia sinensis, Campanula barbata, Campanula glomerata, Campanula kolenatiana, Campanula persicifolia, Capparis spinosa, Caragana arborescens, Caragana spinosa, Carthamus gypsicola, Carthamus lanatus, Carthamus tinctorius, Casimiroa tetrameria, Cecropia pachystachya, Cephalotaxus harringtonia, Cephalotus follicularis, Chaerophyllum aureum, Chamaebatia foliolosa, Chrozophora tinctoria, Chuquiraga straminea, Cicer pungens, Clarkia heterandra, Clematis stans, Clitoria ternatea, Coleogyne ramosissima, Conyza filaginoides, Corchorus olitorius, Coreopsis auriculata, Coriandrum sativum, Costus spicatus, Cotoneaster acutifolius, Cotula cinerea, Crataegus monogyna, Cressa cretica, Crossopteryx febrifuga, Cryptocarya alba, Cuscuta odorata, Cuscuta platyloba, Vincetoxicum hirundinaria, Cynomorium songaricum, Dacrycarpus dacrydioides, Delavaya toxocarpa, Dendrobium bigibbum, Dendroviguiera puruana, Dicksonia gigantea, Dictamnus dasycarpus, Dionaea muscipula, Diospyros kaki, Diplusodon hexander, Doniophyton anomalum, Doronicum grandiflorum, Doronicum macrophyllum, Drosera madagascariensis, Drosera rotundifolia, Embelia schimperi, Empetrum nigrum, Epimedium sutchuenense, Equisetum arvense, Equisetum sylvaticum, Erica cinerea, Eriobotrya japonica, Erythrina sigmoidea, Erythroxylum pruinosum, Erythroxylum rufum, Eschenbachia blinii, Eschscholzia californica, Eucalyptus camaldulensis, Eucalyptus globulus, Eucommia ulmoides, Eupatorium cannabinum, Euphorbia hirta, Euphorbia hyssopifolia, Euphorbia larica, Euphorbia maculata, Euphorbia prostrata, Euphorbia retusa, Fagonia indica, Fallopia dumetorum, Ficaria verna, Ficus carica, Ficus pumila, Ficus virens, Filicium decipiens, Foeniculum vulgare, Fraxinus raibocarpa, Fuchsia regia, Fuchsia triphylla, Fumaria officinalis, Galinsoga quadriradiata, Galphimia glauca, Gamocarpha alpina, Geranium robertianum, Gerbera jamesonii, Geum elatum, Geum fragarioides, Ginkgo biloba, Glycine max, Glycyrrhiza echinata, Glycyrrhiza glabra, Glycyrrhiza macedonica, Gnaphalium sylvaticum, Gossypium arboreum, Gossypium hirsutum, Guatteria australis, Gutierrezia wrightii, Haematoxylum campechianum, Haplopappus foliosus, Haplopappus schumannii, Hedera helix, Helianthus floridanus, Helichrysum arenarium, Helichrysum armenium, Helichrysum italicum, Helichrysum stoechas, Hemerocallis fulva, Diodella teres, Hippophae rhamnoides, Humulus lupulus, Huperzia selago, Hypericum androsaemum, Hypericum aucheri, Hypericum balearicum, Hypericum brasiliense, Hypericum connatum, Hypericum japonicum, Hypericum maculatum, Hypericum montbretii, Hypericum perforatum, Hypericum sampsonii, Hypericum tetrapterum, Hypericum thasium, Hypericum wightianum, Ilex pernyi, Impatiens balsamina, Iochroma gesnerioides, Iphiona scabra, Ipomoea batatas, Ipomoea carnea, Isodon enanderianus, Isodon japonicus, Isodon oresbius, Jacaranda decurrens, Jasminum grandiflorum, Juniperus chinensis, Juniperus sabina, Knoxia corymbosa, Lactuca formosana, Lactuca indica, Lactuca serriola, Lactuca tatarica, Lactuca viminea, Lamium album, Lamium amplexicaule, Lamyropsis cynaroides, Lapsana communis, Laserpitium latifolium, Lasiocephalus ovatus, Lathyrus davidii, Lathyrus japonicus, Lathyrus pratensis, Leonurus cardiaca, Lepidium cartilagineum, Lepidothamnus laxifolius, Lespedeza tomentosa, Libocedrus yateensis, Ligularia amplexicaulis, Ligustrum obtusifolium, Lindera megaphylla, Liriodendron tulipifera, Lonicera japonica, Luetkea pectinata, Lycium barbarum, Lycopus asper, Lycopus europaeus, Lysimachia clethroides, Lysimachia kalalauensis, Lysimachia nummularia, Lysimachia thyrsiflora, Malus sylvestris, Mandevilla martiana, Mangifera indica, Marah fabacea, Marrubium velutinum, Mayaca fluviatilis, Medicago citrina, Medicago polyceratia, Melastoma septemnervium, Melicope micrococca, Melicope semecarpifolia, Mespilus germanica, Microliabum polymnioides, Mikania cordifolia, Millettia zechiana, Mimosa pudica, Minthostachys spicata, Montanoa tomentosa, Morina nepalensis, Morinda citrifolia, Morus alba, Morus insignis, Mukdenia rossii, Myrsine africana, Nasturtium officinale, Nigella sativa, Nymphaea caerulea, Nymphoides fallax, Ochradenus baccatus, Ocimum gratissimum, Ocotea velloziana, Oenothera macrocarpa, Oenothera pilosella, Oldenlandia herbacea, Onobrychis grandis, Onychium japonicum, Orchis militaris, Oreopteris quelpaertensis, Ormopteris gleichenioides, Orostachys japonica, Osbeckia chinensis, Ostericum citriodorum, Parietaria officinalis, Parinari curatellifolia, Parnassia fimbriata, Pelargonium reniforme, Persea americana, Persicaria decipiens, Persicaria hydropiper, Persicaria lapathifolia, Persicaria maculosa, Persicaria mitis, Persicaria orientalis, Phaseolus vulgaris, Philadelphus lewisii, Phlebodium aureum, Phlomis aurea, Phoenix canariensis, Phoenix loureiroi, Phyllanthus amarus, Phyllanthus emblica, Phyllanthus virgatus, Phyllocladus trichomanoides, Physalis lagascae, Physalis philadelphica, Picea abies, Pilularia minuta, Pinus banksiana, Pinus resinosa, Pinus sylvestris, Pisum sativum, Platycodon grandiflorus, Pluchea dioscoridis, Podocarpus nivalis, Polygonum aviculare, Persicaria nepalensis, Polylepis incana, Polyscias fulva, Potentilla anserina, Prunus avium, Prunus dulcis, Prunus persica, Pteridium aquilinum, Pulmonaria officinalis, Pyrola chlorantha, Pyrola elliptica, Pyrus communis, Quercus dentata, Quercus petraea, Ranunculus hederaceus, Ranunculus peltatus, Raoulia tenuicaulis, Rhodiola coccinea, Rhodiola heterodonta, Rhododendron ellipticum, Rhododendron simsii, Ribes aureum, Ribes nigrum, Ribes viscosissimum, Ricinus communis, Sida hermaphrodita, Rosa canina, Rosa damascena, Rosa lucieae, Rotala rosea, Rubus coreanus, Rubus ulmifolius, Rudbeckia fulgida, Rumex crispus, Rumex patientia, Ruscus aculeatus, Salsola collina, Salvia farinacea, Salvia pinnata, Sambucus nigra, Sarcodes sanguinea, Saruma henryi, Saussurea medusa, Saussurea mongolica, Saxifraga cernua, Scolymus hispanicus, Securidaca diversifolia, Sedum acre, Senecio longiflorus, Senna auriculata, Senna didymobotrya, Silphium perfoliatum, Smyrnium perfoliatum, Solanum dulcamara, Solanum incanum, Solanum nigrum, Solanum tuberosum, Sonchus asper, Spartium junceum, Stevia microchaeta, Stevia nepetifolia, Stevia rebaudiana, Sphaerostephanos unitus, Styphnolobium japonicum, Symphyotrichum eatonii, Symphyotrichum subulatum, Syneilesis aconitifolia, Tagetes tenuifolia, Tamarix aphylla, Tephrosia vogelii, Terminalia chebula, Theobroma cacao, Tilia cordata, Tilia tomentosa, Trachelospermum jasminoides, Tragopogon pratensis, Triadica sebifera, Trifolium aureum, Trifolium echinatum, Trifolium hybridum, Trifolium pratense, Trigonella foenum-graecum, Tulipa gesneriana, Umbellularia californica, Umbilicus rupestris, Urospermum picroides, Urtica dioica, Vaccinium corymbosum, Vaccinium myrtillus, Vaccinium vitis-idaea, Vachellia tortilis, Vahlia capensis, Valeriana jatamansi, Veronica strictissima, Viburnum dilatatum, Vicia monantha, Vigna radiata, Vigna trilobata, Viguiera dentata, Vitis vinifera, Warburgia stuhlmannii, Warburgia ugandensis, Wedelia chinensis, Xylonagra arborea, Zea mays, Ziziphus mauritiana and Paliurus spina-christi. Based on a literature review very few articles have been published on 482-35-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201382D          

 33 36  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  2 33  1  0  0  0  0
 26 33  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.0362    2.9787    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.1392    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    0.9715   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    0.7989   -1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.2536   -0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4510    1.2887   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    0.8353    0.5346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3491    0.9809    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    0.2968    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.5595    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3385   -0.6334    0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.8220   -1.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141   -2.0126   -1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.8016   -1.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534   -2.0458   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.0785   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.1773   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -2.1571   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -3.3345   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -3.5852   -2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -4.7774   -3.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -2.6325   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.8786   -4.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -1.4399   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038    0.3286    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    1.3910    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    1.5732    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    2.6965    2.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    2.8523    3.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989    3.6421    2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    3.4825    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    4.4657    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.3433    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.1534    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    1.5069    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    2.0334    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.5239    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.0544    3.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.3287    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    0.2784    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.0078   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663   -1.9009   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.6546   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -2.7721   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043   -1.9517    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -4.0863   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -5.4923   -3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -2.1772   -4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -0.7173   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633    0.8035    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    2.5016    4.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    4.5292    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    4.5643    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 16  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
  2  1  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  5 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  7  1  0
  2  3  1  0
 24 17  1  0
 33 26  1  0
  9 38  1  0
  8 36  1  0
  8 37  1  0
  7 35  1  6
  5 34  1  1
 27 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 14 43  1  6
 15 44  1  0
 12 41  1  6
 13 42  1  0
 10 39  1  1
 11 40  1  0
M  END


  Mrv1652309112201382D          

 33 36  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  2 33  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1

> <INCHI_KEY>
OVSQVDMCBVZWGM-LVWULRLVSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.379

> <EXACT_MASS>
464.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39468556629513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
-0.14483529600000053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87252087509293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
109.27549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   16   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    2   26                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₂

Average Mass

464.3790 Da

Monoisotopic Mass

464.09548 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1

InChI Key

OVSQVDMCBVZWGM-LVWULRLVSA-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
Acalypha australis	LOTUS Database	35616633
Acalypha indica	LOTUS Database	35616633
Acer glabrum	LOTUS Database	35616633
Acer negundo	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Acmella oleracea	LOTUS Database	35616633
Adenothamnus validus	LOTUS Database	35616633
Aesculus chinensis	LOTUS Database	35616633
Aesculus hippocastanum	LOTUS Database	35616633
Ageratina areolaris	LOTUS Database	35616633
Ailanthus altissima	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Albizia julibrissin	LOTUS Database	35616633
Alkanna orientalis	LOTUS Database	35616633
Allium cepa	LOTUS Database	35616633
Allium neapolitanum	LOTUS Database	35616633
Alstroemeria pulchra	LOTUS Database	35616633
Althaea officinalis	LOTUS Database	35616633
Ammannia coccinea	LOTUS Database	35616633
Ammothamnus lehmannii	LOTUS Database	35616633
Anagallis arvensis	LOTUS Database	35616633
Anaphalis contorta	LOTUS Database	35616633
Anisodus luridus	LOTUS Database	35616633
Apocynum venetum	LOTUS Database	35616633
Arachis hypogaea	LOTUS Database	35616633
Aristolochia cucurbitifolia	LOTUS Database	35616633
Arnica discoidea	LOTUS Database	35616633
Arnica longifolia	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Arnica nevadensis	LOTUS Database	35616633
Arnica sachalinensis	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Artemisia alba	LOTUS Database	35616633
Artemisia annua	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia monosperma	LOTUS Database	35616633
Artemisia scoparia	LOTUS Database	35616633
Ascarina lucida	LOTUS Database	35616633
Asclepias curassavica	LOTUS Database	35616633
Aspalathus linearis	LOTUS Database	35616633
Asparagus officinalis	LOTUS Database	35616633
Asplenium viride	LOTUS Database	35616633
Asteriscus graveolens	LOTUS Database	35616633
Astilbe thunbergii	LOTUS Database	35616633
Astragalus angustifolius	LOTUS Database	35616633
Astragalus bornmuellerianus	LOTUS Database	35616633
Astragalus brachycarpus	LOTUS Database	35616633
Astragalus lagurus	LOTUS Database	35616633
Astragalus saganlugensis	LOTUS Database	35616633
Astragalus wagneri	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis ochracea	LOTUS Database	35616633
Ballota hirsuta	LOTUS Database	35616633
Berberis sieboldii	LOTUS Database	35616633
Betula pendula	LOTUS Database	35616633
Betula pubescens	LOTUS Database	35616633
Bidens pilosa	LOTUS Database	35616633
Brachyglottis cassinioides	LOTUS Database	35616633
Brickellia coulteri	LOTUS Database	35616633
Brickellia secundiflora	LOTUS Database	35616633
Brickelliastrum fendleri	LOTUS Database	35616633
Bridelia ferruginea	LOTUS Database	35616633
Bupleurum rotundifolium	LOTUS Database	35616633
Byrsonima crassifolia	LOTUS Database	35616633
Calanticaria greggii	LOTUS Database	35616633
Calendula officinalis	LOTUS Database	35616633
Calluna vulgaris	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Campanula barbata	LOTUS Database	35616633
Campanula glomerata	LOTUS Database	35616633
Campanula kolenatiana	LOTUS Database	35616633
Campanula persicifolia	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Caragana arborescens	LOTUS Database	35616633
Caragana spinosa	LOTUS Database	35616633
Carthamus gypsicola	LOTUS Database	35616633
Carthamus lanatus	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Casimiroa tetrameria	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Cephalotaxus harringtonia	LOTUS Database	35616633
Cephalotus follicularis	LOTUS Database	35616633
Chaerophyllum aureum	LOTUS Database	35616633
Chamaebatia foliolosa	LOTUS Database	35616633
Chrozophora tinctoria	LOTUS Database	35616633
Chuquiraga straminea	LOTUS Database	35616633
Cicer pungens	LOTUS Database	35616633
Clarkia heterandra	LOTUS Database	35616633
Clematis stans	LOTUS Database	35616633
Clitoria ternatea	LOTUS Database	35616633
Coleogyne ramosissima	LOTUS Database	35616633
Conyza filaginoides	LOTUS Database	35616633
Corchorus olitorius	LOTUS Database	35616633
Coreopsis auriculata	LOTUS Database	35616633
Coriandrum sativum	LOTUS Database	35616633
Costus spicatus	LOTUS Database	35616633
Cotoneaster acutifolius	LOTUS Database	35616633
Cotula cinerea	LOTUS Database	35616633
Crataegus monogyna	LOTUS Database	35616633
Cressa cretica	LOTUS Database	35616633
Crossopteryx febrifuga	LOTUS Database	35616633
Cryptocarya alba	LOTUS Database	35616633
Cuscuta odorata	LOTUS Database	35616633
Cuscuta platyloba	LOTUS Database	35616633
Cynanchum vincetoxicum	LOTUS Database	35616633
Cynomorium songaricum	LOTUS Database	35616633
Dacrycarpus dacrydioides	LOTUS Database	35616633
Delavaya toxocarpa	LOTUS Database	35616633
Dendrobium bigibbum	LOTUS Database	35616633
Dendroviguiera puruana	LOTUS Database	35616633
Dicksonia gigantea	LOTUS Database	35616633
Dictamnus dasycarpus	LOTUS Database	35616633
Dionaea muscipula	LOTUS Database	35616633
Diospyros kaki	LOTUS Database	35616633
Diplusodon hexander	LOTUS Database	35616633
Doniophyton anomalum	LOTUS Database	35616633
Doronicum grandiflorum	LOTUS Database	35616633
Doronicum macrophyllum	LOTUS Database	35616633
Drosera madagascariensis	LOTUS Database	35616633
Drosera rotundifolia	LOTUS Database	35616633
Embelia schimperi	LOTUS Database	35616633
Empetrum nigrum	LOTUS Database	35616633
Epimedium sutchuenense	LOTUS Database	35616633
Equisetum arvense	LOTUS Database	35616633
Equisetum sylvaticum	LOTUS Database	35616633
Erica cinerea	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Erythrina sigmoidea	LOTUS Database	35616633
Erythroxylum pruinosum	LOTUS Database	35616633
Erythroxylum rufum	LOTUS Database	35616633
Eschenbachia blinii	LOTUS Database	35616633
Eschscholzia californica	LOTUS Database	35616633
Eucalyptus camaldulensis	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Eucommia ulmoides	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Euphorbia hirta	LOTUS Database	35616633
Euphorbia hyssopifolia	LOTUS Database	35616633
Euphorbia larica	LOTUS Database	35616633
Euphorbia maculata	LOTUS Database	35616633
Euphorbia prostrata	LOTUS Database	35616633
Euphorbia retusa	LOTUS Database	35616633
Fagonia indica	LOTUS Database	35616633
Fallopia dumetorum	LOTUS Database	35616633
Ficaria verna	LOTUS Database	35616633
Ficus carica	LOTUS Database	35616633
Ficus pumila	LOTUS Database	35616633
Ficus virens	LOTUS Database	35616633
Filicium decipiens	LOTUS Database	35616633
Foeniculum vulgare	LOTUS Database	35616633
Fraxinus raibocarpa	LOTUS Database	35616633
Fuchsia regia	LOTUS Database	35616633
Fuchsia triphylla	LOTUS Database	35616633
Fumaria officinalis	LOTUS Database	35616633
Galinsoga quadriradiata	LOTUS Database	35616633
Galphimia glauca	LOTUS Database	35616633
Gamocarpha alpina	LOTUS Database	35616633
Geranium robertianum	LOTUS Database	35616633
Gerbera jamesonii	LOTUS Database	35616633
Geum elatum	LOTUS Database	35616633
Geum fragarioides	LOTUS Database	35616633
Ginkgo biloba	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Glycyrrhiza echinata	LOTUS Database	35616633
Glycyrrhiza glabra	LOTUS Database	35616633
Glycyrrhiza macedonica	LOTUS Database	35616633
Gnaphalium sylvaticum	LOTUS Database	35616633
Gossypium arboreum	LOTUS Database	35616633
Gossypium hirsutum	LOTUS Database	35616633
Guatteria australis	LOTUS Database	35616633
Gutierrezia wrightii	LOTUS Database	35616633
Haematoxylum campechianum	LOTUS Database	35616633
Haplopappus foliosus	LOTUS Database	35616633
Haplopappus schumannii	LOTUS Database	35616633
Hedera helix	LOTUS Database	35616633
Helianthus floridanus	LOTUS Database	35616633
Helichrysum arenarium	LOTUS Database	35616633
Helichrysum armenium	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Hemerocallis fulva	LOTUS Database	35616633
Hexasepalum teres	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Huperzia selago	LOTUS Database	35616633
Hypericum androsaemum	LOTUS Database	35616633
Hypericum aucheri	LOTUS Database	35616633
Hypericum balearicum	LOTUS Database	35616633
Hypericum brasiliense	LOTUS Database	35616633
Hypericum connatum	LOTUS Database	35616633
Hypericum japonicum	LOTUS Database	35616633
Hypericum maculatum	LOTUS Database	35616633
Hypericum montbretii	LOTUS Database	35616633
Hypericum perforatum	LOTUS Database	35616633
Hypericum sampsonii	LOTUS Database	35616633
Hypericum tetrapterum	LOTUS Database	35616633
Hypericum thasium	LOTUS Database	35616633
Hypericum wightianum	LOTUS Database	35616633
Ilex pernyi	LOTUS Database	35616633
Impatiens balsamina	LOTUS Database	35616633
Iochroma gesnerioides	LOTUS Database	35616633
Iphiona scabra	LOTUS Database	35616633
Ipomoea batatas	LOTUS Database	35616633
Ipomoea carnea	LOTUS Database	35616633
Isodon enanderianus	LOTUS Database	35616633
Isodon japonicus	LOTUS Database	35616633
Isodon oresbius	LOTUS Database	35616633
Jacaranda decurrens	LOTUS Database	35616633
Jasminum grandiflorum	LOTUS Database	35616633
Juniperus chinensis	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Knoxia corymbosa	LOTUS Database	35616633
Lactuca formosana	LOTUS Database	35616633
Lactuca indica	LOTUS Database	35616633
Lactuca serriola	LOTUS Database	35616633
Lactuca tatarica	LOTUS Database	35616633
Lactuca viminea	LOTUS Database	35616633
Lamium album	LOTUS Database	35616633
Lamium amplexicaule	LOTUS Database	35616633
Lamyropsis cynaroides	LOTUS Database	35616633
Lapsana communis L.	LOTUS Database	35616633
Laserpitium latifolium	LOTUS Database	35616633
Lasiocephalus ovatus	LOTUS Database	35616633
Lathyrus davidii	LOTUS Database	35616633
Lathyrus japonicus	LOTUS Database	35616633
Lathyrus pratensis	LOTUS Database	35616633
Leonurus cardiaca	LOTUS Database	35616633
Lepidium cartilagineum	LOTUS Database	35616633
Lepidothamnus laxifolius	LOTUS Database	35616633
Lespedeza tomentosa	LOTUS Database	35616633
Libocedrus yateensis	LOTUS Database	35616633
Ligularia amplexicaulis	LOTUS Database	35616633
Ligustrum obtusifolium	LOTUS Database	35616633
Lindera megaphylla	LOTUS Database	35616633
Liriodendron tulipifera	LOTUS Database	35616633
Lonicera japonica	LOTUS Database	35616633
Luetkea pectinata	LOTUS Database	35616633
Lycium barbarum	LOTUS Database	35616633
Lycopus asper	LOTUS Database	35616633
Lycopus europaeus	LOTUS Database	35616633
Lysimachia clethroides	LOTUS Database	35616633
Lysimachia kalalauensis	LOTUS Database	35616633
Lysimachia nummularia	LOTUS Database	35616633
Lysimachia thyrsiflora	LOTUS Database	35616633
Malus sylvestris	LOTUS Database	35616633
Mandevilla martiana	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Marah fabacea	LOTUS Database	35616633
Marrubium velutinum	LOTUS Database	35616633
Mayaca fluviatilis	LOTUS Database	35616633
Medicago citrina	LOTUS Database	35616633
Medicago polyceratia	LOTUS Database	35616633
Melastoma septemnervium	LOTUS Database	35616633
Melicope micrococca	LOTUS Database	35616633
Melicope semecarpifolia	LOTUS Database	35616633
Mespilus germanica	LOTUS Database	35616633
Microliabum polymnioides	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Millettia zechiana	LOTUS Database	35616633
Mimosa pudica	LOTUS Database	35616633
Minthostachys spicata	LOTUS Database	35616633
Montanoa tomentosa	LOTUS Database	35616633
Morina nepalensis	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Morus alba	LOTUS Database	35616633
Morus insignis	LOTUS Database	35616633
Mukdenia rossii	LOTUS Database	35616633
Myrsine africana	LOTUS Database	35616633
Nasturtium officinale	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Nymphaea caerulea	LOTUS Database	35616633
Nymphoides fallax	LOTUS Database	35616633
Ochradenus baccatus	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Ocotea velloziana	LOTUS Database	35616633
Oenothera macrocarpa	LOTUS Database	35616633
Oenothera pilosella	LOTUS Database	35616633
Oldenlandia herbacea	LOTUS Database	35616633
Onobrychis grandis	LOTUS Database	35616633
Onychium japonicum	LOTUS Database	35616633
Orchis militaris	LOTUS Database	35616633
Oreopteris quelpaertensis	LOTUS Database	35616633
Ormopteris gleichenioides	LOTUS Database	35616633
Orostachys japonica	LOTUS Database	35616633
Osbeckia chinensis	LOTUS Database	35616633
Ostericum citriodorum	LOTUS Database	35616633
Parietaria officinalis	LOTUS Database	35616633
Parinari curatellifolia	LOTUS Database	35616633
Parnassia fimbriata	LOTUS Database	35616633
Pelargonium reniforme	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Persicaria decipiens	LOTUS Database	35616633
Persicaria hydropiper	LOTUS Database	35616633
Persicaria lapathifolia	LOTUS Database	35616633
Persicaria maculosa	LOTUS Database	35616633
Persicaria mitis	LOTUS Database	35616633
Persicaria orientalis	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Philadelphus lewisii	LOTUS Database	35616633
Phlebodium aureum	LOTUS Database	35616633
Phlomis aurea	LOTUS Database	35616633
Phoenix canariensis	LOTUS Database	35616633
Phoenix loureiroi	LOTUS Database	35616633
Phyllanthus amarus	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Phyllanthus virgatus	LOTUS Database	35616633
Phyllocladus trichomanoides	LOTUS Database	35616633
Physalis lagascae	LOTUS Database	35616633
Physalis philadelphica	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Pilularia minuta	LOTUS Database	35616633
Pinus banksiana	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Pisum sativum	LOTUS Database	35616633
Platycodon grandiflorus	LOTUS Database	35616633
Pluchea dioscorides	LOTUS Database	35616633
Podocarpus nivalis	LOTUS Database	35616633
Polygonum aviculare	LOTUS Database	35616633
Polygonum nepalense	LOTUS Database	35616633
Polylepis incana	LOTUS Database	35616633
Polyscias fulva	LOTUS Database	35616633
Potentilla anserina	LOTUS Database	35616633
Prunus avium	LOTUS Database	35616633
Prunus dulcis	LOTUS Database	35616633
Prunus persica	LOTUS Database	35616633
Pteridium aquilinum	LOTUS Database	35616633
Pulmonaria officinalis	LOTUS Database	35616633
Pyrola chlorantha	LOTUS Database	35616633
Pyrola elliptica	LOTUS Database	35616633
Pyrus communis	LOTUS Database	35616633
Quercus dentata	LOTUS Database	35616633
Quercus petraea	LOTUS Database	35616633
Ranunculus hederaceus	LOTUS Database	35616633
Ranunculus peltatus	LOTUS Database	35616633
Raoulia tenuicaulis	LOTUS Database	35616633
Rhodiola coccinea	LOTUS Database	35616633
Rhodiola heterodonta	LOTUS Database	35616633
Rhododendron ellipticum	LOTUS Database	35616633
Rhododendron simsii	LOTUS Database	35616633
Ribes aureum	LOTUS Database	35616633
Ribes nigrum	LOTUS Database	35616633
Ribes viscosissimum	LOTUS Database	35616633
Ricinus communis	LOTUS Database	35616633
Ripariosida hermaphrodita	LOTUS Database	35616633
Rosa canina	LOTUS Database	35616633
Rosa damascena	LOTUS Database	35616633
Rosa lucieae	LOTUS Database	35616633
Rotala rosea	LOTUS Database	35616633
Rubus coreanus	LOTUS Database	35616633
Rubus ulmifolius	LOTUS Database	35616633
Rudbeckia fulgida	LOTUS Database	35616633
Rumex crispus	LOTUS Database	35616633
Rumex patientia	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Salsola collina	LOTUS Database	35616633
Salvia farinacea	LOTUS Database	35616633
Salvia pinnata	LOTUS Database	35616633
Sambucus nigra	LOTUS Database	35616633
Sarcodes sanguinea	LOTUS Database	35616633
Saruma henryi	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Saussurea mongolica	LOTUS Database	35616633
Saxifraga cernua	LOTUS Database	35616633
Scolymus hispanicus	LOTUS Database	35616633
Securidaca diversifolia	LOTUS Database	35616633
Sedum acre	LOTUS Database	35616633
Senecio longiflorus	LOTUS Database	35616633
Senna auriculata	LOTUS Database	35616633
Senna didymobotrya	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633
Smyrnium perfoliatum	LOTUS Database	35616633
Solanum dulcamara	LOTUS Database	35616633
Solanum incanum	LOTUS Database	35616633
Solanum nigrum	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Sonchus asper	LOTUS Database	35616633
Spartium junceum	LOTUS Database	35616633
Stevia microchaeta	LOTUS Database	35616633
Stevia nepetifolia	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Strophocaulon unitum	LOTUS Database	35616633
Styphnolobium japonicum	LOTUS Database	35616633
Symphyotrichum eatonii	LOTUS Database	35616633
Symphyotrichum subulatum	LOTUS Database	35616633
Syneilesis aconitifolia	LOTUS Database	35616633
Tagetes tenuifolia	LOTUS Database	35616633
Tamarix aphylla	LOTUS Database	35616633
Tephrosia vogelii	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Theobroma cacao	LOTUS Database	35616633
Tilia cordata	LOTUS Database	35616633
Tilia tomentosa	LOTUS Database	35616633
Trachelospermum jasminoides	LOTUS Database	35616633
Tragopogon pratensis	LOTUS Database	35616633
Triadica sebifera	LOTUS Database	35616633
Trifolium aureum	LOTUS Database	35616633
Trifolium echinatum	LOTUS Database	35616633
Trifolium hybridum	LOTUS Database	35616633
Trifolium pratense	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Tulipa gesneriana	LOTUS Database	35616633
Umbellularia californica	LOTUS Database	35616633
Umbilicus rupestris	LOTUS Database	35616633
Urospermum picroides	LOTUS Database	35616633
Urtica dioica	LOTUS Database	35616633
Vaccinium corymbosum	LOTUS Database	35616633
Vaccinium myrtillus	LOTUS Database	35616633
Vaccinium vitis-idaea	LOTUS Database	35616633
Vachellia tortilis	LOTUS Database	35616633
Vahlia capensis	LOTUS Database	35616633
Valeriana jatamansi	LOTUS Database	35616633
Veronica strictissima	LOTUS Database	35616633
Viburnum dilatatum	LOTUS Database	35616633
Vicia monantha	LOTUS Database	35616633
Vigna radiata	LOTUS Database	35616633
Vigna trilobata	LOTUS Database	35616633
Viguiera dentata	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Warburgia stuhlmannii	LOTUS Database	35616633
Warburgia ugandensis	LOTUS Database	35616633
Wedelia chinensis	LOTUS Database	35616633
Xylonagra arborea	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Ziziphus mauritiana	LOTUS Database	35616633
Ziziphus spinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
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	-0.14	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.28 m³·mol⁻¹	ChemAxon
Polarizability	43.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00005373

Chemspider ID

29273186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51402807

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0306884)

MOL for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

PDB for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

SMILES for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

INCHI for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

Structure for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0306884 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)