NP-MRD: Showing NP-Card for (+)-delta-cadinene (NP0031125)

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Record Information

Version

2.0

Created at

2021-06-19 22:17:46 UTC

Updated at

2021-08-20 00:00:22 UTC

NP-MRD ID

NP0031125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-delta-cadinene

Provided By

JEOL Database JEOL Logo

Description

(+)-1(10),4-Cadinadiene, also known as (1S,8ar)-delta-cadinene or delta-amorphene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (+)-1(10),4-cadinadiene is considered to be an isoprenoid (+)-1(10),4-Cadinadiene is a dry, herbal, and medicine tasting compound (+)-1(10),4-Cadinadiene is found, on average, in the highest concentration within a few different foods, such as common oreganos (Origanum vulgare), hyssops (Hyssopus officinalis), and lemon balms (Melissa officinalis) and in a lower concentration in sweet basils (Ocimum basilicum), parsleys (Petroselinum crispum), and rosemaries (Rosmarinus officinalis) (+)-1(10),4-Cadinadiene has also been detected, but not quantified in, several different foods, such as sweet rowanberries (Grataegosorbus mitschurinii), butternuts (Juglans cinerea), fireweeds (Chamerion angustifolium), salmonberries (Rubus spectabilis), and root vegetables. This could make (+)-1(10),4-cadinadiene a potential biomarker for the consumption of these foods (+)-1(10),4-Cadinadiene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. (+)-delta-cadinene is found in Abies nordmanniana, Abies pinsapo, Abies sachalinensis, Abies sibirica, Achillea millefolium, Achyrospermum africanum, Acorus calamus , Actinodium cunninghamii, Aframomum melegueta, Agastache foeniculum, Agatis moorei, Eupatorium adenophorum , Ageratina conyzoides, Ageratum conyzoides, Ajuga chamaepitys, Aloysia citrodora, Alphinia galanga, Alpinia latilabris, Alpinia zerumbet, Ambrosia trifida, Ananas comosus, Anethum graveolens, Annona atemoya, Annona reticulata, Anthemis aciphylla, Anthemis aciphylla BOISS.var.discoidea BOISS, Araucaria bidwillii, Araucaria scopulorum, Aristolochia debilis, Aristolochia gigantea, Aristolochia trilobata , Artemisia alba, Artemisia annua , Artemisia arborescens, Artemisia herba-alba, Artemisia xerophytica, Arum maculatum, Asarum lutchuense, Aster scaber, Asteriscus sericeus, Atalantia buxifolia, Austrobaileya scandens, Austromyrtus dulcis, Baccharis articulata, Baccharis dracunculifolia, Baccharis sagittalis, Baeckea frutescens L. , Bellis perennis, Bidens bipinnata, Bouchardatia neurococca, Bupleurum acutifolium, Bupleurum fruticescens, Bupleurum gibraltaricum, Calamintha nepeta subsp. glandulosa , Callistemon linearis, Calypogeia muelleriana, Calyptranthes spruceana, Cananga odorata , Cantinoa mutabilis, Cassinia laevis, Centaurea atropurpurea, Centaurea orientalis, Centella asiatica, Centratherum punctatum, Chamaecyparis lawsoniana, Chamaemelum nobile , Chimonanthus praecox, Chromolaena morii, Chromolaena odorata, Cinnamomum burmannii, Cinnamomum illicioides, Cinnamomum parthenoxylon, Cinnamomum verum, Cistus albidus, Cistus creticus, Cistus incanus, Cistus laurifolius, Citrus aurantium, Citrus bergamia, Citrus paradise x Poncirus trifoliata, Citrus reticulata , Citrus sinensis L. , Citrus sinensis , Cleistopholis patens, Clinopodium serpyllifolium, Commiphora gurreh, Commiphora holtziana, Commiphora kataf, Commiphora sphaerocarpa, Copaifera langsdorffii, Copaifera multijuga, Corymbia maculata, Cryptocarya cunninghamii, Cryptomeria japonica, Cupressus sempervirens, Curcuma aeruginosa , Curcuma pierreana, Curcuma wenyujin, Cyanthillium cinereum, Cyathocline purpurea, Cymbopogon flexuosus, Cymbopogon martinii, Cymbopogon nardus, Cyperus alopecuroides, Cyperus rotundus , Daniellia oliveri, Daphne genkwa, Daphne odora, Daucus carota , Dendropanax trifidus, Dictyopteris divaricata, Dysoxylum malabaricum, Ekimia bornmuelleri, Entandrophragma cylindricum, Eremanthus arboreus, Erigeron canadensis, Erigeron philadelphicus, Eucalyptus apodophylla, Eucalyptus cloeziana, Eucalyptus dealbata, Eucalyptus globulus, Eugenia dysenterica, Eupatorium cannabinum, Eupatorium capillifolium, Euryops arabicus, Acca sellowiana, Ferula flabelliloba, Fortunella margarita , Frullania spinifera, Ganoderma lucidum , Garcinia mangostana, Gossypium arboreum , Gossypium barbadense, Grindelia hirsutula, Guatteriopsis hispida, Guatteriopsis blepharophylla, Gymnodinium nagasakiense, Halocarpus biformis, Hamamelis virginiana, Hardwickia pinnata Roxb., Hedychium coronarium, Hedychium spicatum, Hedyosmum costaricense, Helichrysum italicum, Helichrysum kraussii, Helichrysum nudifolium, Helichrysum odoratissimum, Helichrysum stoechas, Heracleum dissectum, Heterotheca grandiflora, Heterotheca subaxillaris, Hexalobus crispiflorus, Houttuynia cordata , Humulus lupulus , Hypericum coris, Hypericum perfoliatum, Hypericum rumeliacum, Iris tectorum, Juglans regia, Juniperus comitana, Juniperus communis, Juniperus durangensis, Juniperus foetidissima, Juniperus monticola, Juniperus oxycedrus, Juniperus phoenicea, Juniperus rigida, Kunzea salina, Laggera alata, Lantana camara, Larix gmelinii, Larix gmelinii, Larix kaempferi, Laurencia dendroidea, Lavandula latifolia, Lavandula stoechas, Rhododendron tomentosum, Lentinellus cochleatus, Lepechinia floribunda, Lepechinia urbanii, Lepidozia vitrea, Leptospermum scoparium , Lippia alba, Phyla nodiflora, Liquidambar styraciflua, Marrubium parviflorum, Marsupella emarginata, Matricaria chamomilla, Melaleuca alternifolia, Melaleuca leucadendra L. , Melaleuca linariifolia, Melaleuca quinquenervia, Melia azadirach, Mentha arvensis L. , Mentha piperita, Micromeria biflora, Micromeria cristata, Micromeria myrtifolia, Micromeria sinaica, Mikania cordifolia, Minuria leptophylla, Monardella hypoleuca, Monodora myristica , Montanoa hibiscifolia, Morina persica, Murraya exotica , Murraya paniculata , Myrtus communis, Neolentinus lepideus, Nepeta nuda, Nepeta racemosa, Nicotiana tabacum, Ocimum gratissimum , Ocimum kilimandscharicim, Ocimum tenuiflorum , Ocotea longifolia, Ocotea valeriana, Olearia phlogopappa, Origanum acutidens, Origanum adanense, Origanum cordifolium, Origanum majorana, Origanum sipyleum, Origanum vulgare, Osbornia octodonta, Pectis elongata, Pelargonium citronellum, Pelargonium endlicherianum, Pelargonium quercifolium, Pelargonium vitifolium, Perilla frutescens, Persea americana, Petasites albus , Petasites hybridus , Peucedanum paniculatum L., Peucedanum zenkeri, Phlomis lanata, Phyla dulcis, Picea abies, Picea glehnii, Picea koraiensis, Pilgerodendron uviferum, Pimenta dioica, Pimenta racemosa, Pinus eldarica, Pinus halepensis , Pinus heldreichii, Pinus kochiana, Pinus mugo subsp. Mugo , Pinus pallasiana, Pinus pinaster, Pinus pumila, Pinus sibirica, Pinus sosnowskyi, Pinus sylvestris, Pinus sylvestris L.var.sylvestris. , Piper aduncum, Piper arboreum , Piper auritum, Piper cernuum, Piper corcovadense, Piper fimbriulatum, Piper gaudichaudianum, Piper guineense, Piper marginatum, Piper nigrum, Piper nigrum , Piper obliquum , Piper regnellii, Pistacia vera, Pittosporum balfourii, Platostoma africanum, Plumeria rubra, Pogostemon cablin, Polemannia montana, Polygala senega, Prangos uechtritzii, Prangos uloptera, Primula halleri, Protium heptaphyllum, Prumnopitys ferruginoides, Psiadia altissima, Psidium guajava , Psidium salutare, Pteronia camphorata, Pulicaria arabica, Quercus coccifera , Rhaponticum carthamoides , Rhododendron dauricum, Rhododendron mucronulatum, Salvia absconditiflora, Salvia aurea, Salvia brandegeei, Salvia caespitosa, Salvia dorisiana, Salvia fruticosa, Salvia mirzayanii, Salvia officinalis, Salvia pomifera, Rosmarinus officinalis , Salvia sclarea, Santolina chamaecyparissus, Satureja spicigera, Satureja subspicata , Scapania undulata, Schinus molle, Scutellaria lateriflora, Senecio vulgaris , Sequoia sempervirens, Sequoiadendron giganteum, Seseli farrenyi, Sideritis cretica, Sideritis leucantha, Sideritis montana, Sideritis pungens, Sideritis tragoriganum, Solanum lycopersicum , Solanum stuckertii, Solanum tuberosum, Solidago canadensis, Spondias mombin, Stachys aegyptiaca, Stachys atherocalyx, Steiractinia sodiroi, Stevia rebaudiana, Swertia japonica, Syzygium aromaticum, Syzygium cumini, Syzygium nervosum, Tagetes minuta, Taiwania cryptomerioides, Tanacetum macrophyllum, Tanacetum millefolium, Tanacetum parthenium, Tanacetum vulgare, Taonia atomaria, Telanthophora grandifolia, Tessaria fastigiata, Tetradenia riparia, Teucrium leucocladum, Teucrium polium, Teucrium sandrasicum, Teucrium scorodonia, Teucrium stocksianum, Thapsia garganica, Thapsia villosa, Thuja occidentalis, Thymbra spicata, Thymus broussonetii, Thymus eigii, Thymus longicaulis, Thymus vulgaris, Thymus zygioides, Tipuana tipu, Tithonia diversifolia, Tricholoma matsutake, Uvaria chamae, Vaccinium vitis-idaea, Valeriana officinalis , Virola surinamensis, Warburgia ugandensis, Xanthium strumarium, Xenophyllum poposum, Xylopia aethiopica , Xylopia frutescens , Xylopia parviflora , Xylopia rubescens, Xylopia sericea , Zanthoxylum armatum , Zanthoxylum simulans, Zea mays, Zingiber cassumunar Roxb. , Zingiber officinale and Ziziphora hispanica. (+)-delta-cadinene was first documented in 1996 (Davis, G. D., et al.). Based on a literature review a small amount of articles have been published on (+)-1(10),4-Cadinadiene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100173D          

 39 40  0  0  0  0            999 V2000
    2.6759   -2.4245   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.3933   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.7734   -2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2501   -2.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225    0.3135   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4032    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.3831    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.5248   -0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5781    0.8749   -1.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0059   -2.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8530    0.1718   -4.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    1.5965   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.3003   -4.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    0.2479   -0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0592   -1.0732   -0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7187   -2.0922   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.6168   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.3719   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0041   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.2326   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3835    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.0392    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.3004    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.4242   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.2973    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.7551   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.9340   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0555   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.4795   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.9364   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.6400   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    2.3097   -4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.3734   -4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.3049   -4.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.3423   -5.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.0878   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.3723    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.0040   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.8961   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 15  1  0  0  0  0
 15 14  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8  6  1  0  0  0  0
  4 20  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10  4  1  0  0  0  0
 11 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  1  0  0  0
  3 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.6759   -2.4245   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.3933   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.7734   -2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2501   -2.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225    0.3135   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4032    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.3831    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.5248   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.8749   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0059   -2.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8530    0.1718   -4.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    1.5965   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.3003   -4.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    0.2479   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.0732   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -2.0922   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.6168   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.3719   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0041   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.2326   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3835    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.0392    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.3004    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.4242   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.2973    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.7551   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.9340   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0555   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.4795   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.9364   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.6400   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    2.3097   -4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.3734   -4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.3049   -4.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.3423   -5.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.0878   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.3723    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.0040   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.8961   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  5 14  1  0
  4  3  1  0
  3  2  2  0
  2 15  1  0
 15 14  1  0
  5  4  1  0
  6  7  1  0
  2  1  1  0
  8  9  1  0
 10 11  1  0
  8  6  1  0
  4 20  1  6
  9 10  1  0
 11 12  1  0
 10  4  1  0
 11 13  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  1
  3 19  1  0
 15 38  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END


  Mrv1652306202100173D          

 39 40  0  0  0  0            999 V2000
    2.6759   -2.4245   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.3933   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.7734   -2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2501   -2.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225    0.3135   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4032    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.3831    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.5248   -0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5781    0.8749   -1.9877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0059   -2.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8530    0.1718   -4.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    1.5965   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.3003   -4.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    0.2479   -0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0592   -1.0732   -0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7187   -2.0922   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.6168   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.3719   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0041   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.2326   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3835    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.0392    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.3004    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.4242   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.2973    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.7551   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.9340   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0555   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.4795   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.9364   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.6400   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    2.3097   -4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.3734   -4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.3049   -4.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.3423   -5.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.0878   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.3723    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.0040   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.8961   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 15  1  0  0  0  0
 15 14  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8  6  1  0  0  0  0
  4 20  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10  4  1  0  0  0  0
 11 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  1  0  0  0
  3 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1

> <INCHI_KEY>
FUCYIEXQVQJBKY-ZFWWWQNUSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.338881669751167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.404689873

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-cadinene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.6759   -2.4245   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.3933   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.7734   -2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2501   -2.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225    0.3135   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4032    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.3831    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.5248   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.8749   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0059   -2.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8530    0.1718   -4.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    1.5965   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.3003   -4.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    0.2479   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.0732   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -2.0922   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.6168   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.3719   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0041   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.2326   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3835    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.0392    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.3004    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.4242   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.2973    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.7551   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.9340   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0555   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.4795   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.9364   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.6400   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    2.3097   -4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.3734   -4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.3049   -4.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.3423   -5.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.0878   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.3723    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.0040   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.8961   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  5 14  1  0
  4  3  1  0
  3  2  2  0
  2 15  1  0
 15 14  1  0
  5  4  1  0
  6  7  1  0
  2  1  1  0
  8  9  1  0
 10 11  1  0
  8  6  1  0
  4 20  1  6
  9 10  1  0
 11 12  1  0
 10  4  1  0
 11 13  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  1
  3 19  1  0
 15 38  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.676  -2.425  -2.888  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.786  -1.393  -2.258  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.803  -0.773  -2.941  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.160   0.250  -2.349  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.023   0.314  -0.819  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.083   0.403   0.017  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.012   0.383   1.522  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.494   0.525  -0.506  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.578   0.875  -1.988  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.630  -0.006  -2.818  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.853   0.172  -4.356  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.618   1.597  -4.866  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.248  -0.300  -4.788  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.422   0.248  -0.372  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.059  -1.073  -0.809  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.719  -2.092  -2.864  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.410  -2.617  -3.932  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.600  -3.372  -2.344  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.691  -1.004  -3.996  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.158   1.233  -2.721  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.209   1.383   1.920  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.054   0.039   1.915  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.769  -0.300   1.923  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.015  -0.424  -0.326  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.031   1.297   0.058  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.619   0.755  -2.305  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.324   1.934  -2.121  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.871  -1.056  -2.588  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.149  -0.480  -4.885  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.600   1.936  -4.661  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.758   1.640  -5.952  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.317   2.310  -4.419  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.037   0.373  -4.441  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.458  -1.305  -4.406  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.314  -0.342  -5.881  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.963   1.088  -0.830  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.555   0.372   0.705  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.141  -1.004  -0.643  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.686  -1.896  -0.187  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    3   15    1                                                  
CONECT    3    4    2   19                                                  
CONECT    4    3    5   20   10                                             
CONECT    5    6   14    4                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   21   22   23                                             
CONECT    8    9    6   24   25                                             
CONECT    9    8   10   26   27                                             
CONECT   10   11    9    4   28                                             
CONECT   11   10   12   13   29                                             
CONECT   12   11   30   31   32                                             
CONECT   13   11   33   34   35                                             
CONECT   14    5   15   36   37                                             
CONECT   15    2   14   38   39                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

RDKit          3D

39 40  0  0  0  0  0  0  0  0999 V2000
    2.6759   -2.4245   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.3933   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -0.7734   -2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    0.2501   -2.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0225    0.3135   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4032    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.3831    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.5248   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    0.8749   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.0059   -2.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8530    0.1718   -4.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6184    1.5965   -4.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.3003   -4.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    0.2479   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.0732   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -2.0922   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -2.6168   -3.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -3.3719   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.0041   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.2326   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.3835    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.0392    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.3004    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.4242   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    1.2973    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.7551   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.9340   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.0555   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.4795   -4.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.9364   -4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.6400   -5.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    2.3097   -4.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.3734   -4.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -1.3049   -4.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144   -0.3423   -5.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.0878   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.3723    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.0040   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.8961   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  5 14  1  0
  4  3  1  0
  3  2  2  0
  2 15  1  0
 15 14  1  0
  5  4  1  0
  6  7  1  0
  2  1  1  0
  8  9  1  0
 10 11  1  0
  8  6  1  0
  4 20  1  6
  9 10  1  0
 11 12  1  0
 10  4  1  0
 11 13  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  1
  3 19  1  0
 15 38  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,8AR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene	ChEBI
(1S,8AR)-delta-cadinene	ChEBI
delta-Amorphene	ChEBI
delta-Cadinene	ChEBI
(+)-delta-Cadinene	Kegg
(1S,8AR)-δ-cadinene	Generator
Δ-amorphene	Generator
Δ-cadinene	Generator
(+)-Δ-cadinene	Generator
(+)-1S,8AR-cadina-1(10),4-diene	HMDB
(+)-D-Cadinene	HMDB
1,2,3,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)-(1S,8ar)-naphthalene	HMDB
D-Cadinene	HMDB
Cadina-1(10),4-diene	PhytoBank
(±)-delta-Cadinene	PhytoBank
(±)-δ-Cadinene	PhytoBank
Dysoxylonene	PhytoBank
Dysoxylonen	PhytoBank
delta-Cardinene	PhytoBank
δ-Cardinene	PhytoBank

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene

Traditional Name

delta-cadinene

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1

InChI Key

FUCYIEXQVQJBKY-ZFWWWQNUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ at 7C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies nordmanniana	LOTUS Database	35616633
Abies pinsapo	LOTUS Database	35616633
Abies sachalinensis	LOTUS Database	35616633
Abies sibirica	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Achyrospermum africanum	LOTUS Database	35616633
Acorus calamus	Plant	KNApSAcK
Actinodium cunninghamii	LOTUS Database	35616633
Aframomum melegueta	LOTUS Database	35616633
Agastache foeniculum	LOTUS Database	35616633
Agatis moorei	-	KNApSAcK
Ageratina adenophora	Plant	KNApSAcK
Ageratina conyzoides	Plant	KNApSAcK
Ageratum conyzoides	LOTUS Database	35616633
Ajuga chamaepitys	LOTUS Database	35616633
Aloysia citrodora	LOTUS Database	35616633
Alphinia galanga	-	KNApSAcK
Alpinia latilabris	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Ambrosia trifida	Plant	KNApSAcK
Ananas comosus	LOTUS Database	35616633
Anethum graveolens	LOTUS Database	35616633
Annona atemoya	LOTUS Database	35616633
Annona reticulata	LOTUS Database	35616633
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Araucaria bidwillii	LOTUS Database	35616633
Araucaria scopulorum	Plant	KNApSAcK
Aristolochia debilis	LOTUS Database	35616633
Aristolochia gigantea	LOTUS Database	35616633
Aristolochia trilobata	Plant	KNApSAcK
Artemisia alba	LOTUS Database	35616633
Artemisia annua	Plant	KNApSAcK
Artemisia arborescens	LOTUS Database	35616633
Artemisia herba-alba	LOTUS Database	35616633
Artemisia xerophytica	LOTUS Database	35616633
Arum maculatum	LOTUS Database	35616633
Asarum lutchuense	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Asteriscus sericeus	LOTUS Database	35616633
Atalantia buxifolia	LOTUS Database	35616633
Austrobaileya scandens	LOTUS Database	35616633
Austromyrtus dulcis	LOTUS Database	35616633
Azadirachta indica	KNApSAcK Database	22123792
Baccharis articulata	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis sagittalis	LOTUS Database	35616633
Baeckea frutescens	-	KNApSAcK
Bellis perennis	LOTUS Database	35616633
Bidens bipinnata	LOTUS Database	35616633
Bouchardatia neurococca	LOTUS Database	35616633
Bupleurum acutifolium	LOTUS Database	35616633
Bupleurum fruticescens	LOTUS Database	35616633
Bupleurum gibraltaricum	LOTUS Database	35616633
Calamintha nepeta subsp. glandulosa	Plant	KNApSAcK
Callistemon linearis	LOTUS Database	35616633
Calypogeia muelleriana	LOTUS Database	35616633
Calyptranthes spruceana	LOTUS Database	35616633
Cananga odorata	Plant	KNApSAcK
Cannabis sativa	CannabisDB	Not Available
Cantinoa mutabilis	LOTUS Database	35616633
Cassinia laevis	LOTUS Database	35616633
Centaurea atropurpurea	Plant	KNApSAcK
Centaurea orientalis	Plant	KNApSAcK
Centella asiatica	LOTUS Database	35616633
Centratherum punctatum	LOTUS Database	35616633
Chamaecyparis lawsoniana	LOTUS Database	35616633
Chamaemelum nobile	Plant	KNApSAcK
Chimonanthus praecox	LOTUS Database	35616633
Chromolaena morii	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cinnamomum burmanni	LOTUS Database	35616633
Cinnamomum illicioides	Plant	KNApSAcK
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cistus albidus	Plant	KNApSAcK
Cistus creticus	Plant	KNApSAcK
Cistus incanus	LOTUS Database	35616633
Cistus laurifolius	LOTUS Database	35616633
Citrus aurantium	LOTUS Database	35616633
Citrus bergamia	LOTUS Database	35616633
Citrus paradise x Poncirus trifoliata	Plant	KNApSAcK
Citrus reticulata	Plant	KNApSAcK
Citrus sinensis L.	Plant	KNApSAcK
Citrus X sinensis (L.) Osbeck (pro. sp.)	Plant	KNApSAcK
Cleistopholis patens	LOTUS Database	35616633
Clinopodium serpyllifolium	LOTUS Database	35616633
Commiphora gurreh	LOTUS Database	35616633
Commiphora holtziana	Plant	KNApSAcK
Commiphora kataf	LOTUS Database	35616633
Commiphora sphaerocarpa	LOTUS Database	35616633
Copaifera langsdorffii	LOTUS Database	35616633
Copaifera multijuga	Plant	KNApSAcK
Corymbia maculata	LOTUS Database	35616633
Cryptocarya cunninghamii	LOTUS Database	35616633
Cryptomeria japonica	Plant	KNApSAcK
Cupressus sempervirens	LOTUS Database	35616633
Curcuma aeruginosa	Plant	KNApSAcK
Curcuma pierreana	LOTUS Database	35616633
Curcuma wenyujin	LOTUS Database	35616633
Cyanthillium cinereum	LOTUS Database	35616633
Cyathocline purpurea	Plant	KNApSAcK
Cymbopogon flexuosus	LOTUS Database	35616633
Cymbopogon martinii	LOTUS Database	35616633
Cymbopogon nardus	LOTUS Database	35616633
Cyperus alopecuroides	Plant	KNApSAcK
Cyperus rotundus	Plant	KNApSAcK
Daniellia oliveri	LOTUS Database	35616633
Daphne genkwa	LOTUS Database	35616633
Daphne odora	LOTUS Database	35616633
Daucus carota	Plant	KNApSAcK
Dendropanax trifidus	LOTUS Database	35616633
Dictyopteris divaricata	LOTUS Database	35616633
Dysoxylum malabaricum	Plant	KNApSAcK
Ekimia bornmuelleri	LOTUS Database	35616633
Entandrophragma cylindricum	LOTUS Database	35616633
Eremanthus arboreus	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Erigeron philadelphicus	LOTUS Database	35616633
Eucalyptus apodophylla	LOTUS Database	35616633
Eucalyptus cloeziana	LOTUS Database	35616633
Eucalyptus dealbata	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Eugenia dysenterica	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Eupatorium capillifolium	LOTUS Database	35616633
Euryops arabicus	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Ferula flabelliloba	LOTUS Database	35616633
Fortunella margarita	Plant	KNApSAcK
Frullania spinifera	Plant	KNApSAcK
Ganoderma lucidum	Fungi	KNApSAcK
Garcinia mangostana	LOTUS Database	35616633
Gossypium arboreum	Plant	KNApSAcK
Gossypium barbadense	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Guatteria hispida	Plant	KNApSAcK
Guatteriopsis blepharophylla	Plant	KNApSAcK
Gymnodinium nagasakiense	LOTUS Database	35616633
Halocarpus biformis	LOTUS Database	35616633
Hamamelis virginiana	LOTUS Database	35616633
Hardwickia pinnata Roxb.	Plant	KNApSAcK
Hedychium coronarium	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Hedyosmum costaricense	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum kraussii	LOTUS Database	35616633
Helichrysum nudifolium	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Heracleum dissectum	LOTUS Database	35616633
Heterotheca grandiflora	LOTUS Database	35616633
Heterotheca subaxillaris	LOTUS Database	35616633
Hexalobus crispiflorus	LOTUS Database	35616633
Houttuynia cordata	Plant	KNApSAcK
Humulus lupulus	Plant	KNApSAcK
Hypericum coris	LOTUS Database	35616633
Hypericum perfoliatum	LOTUS Database	35616633
Hypericum rumeliacum	LOTUS Database	35616633
Iris tectorum	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Juniperus comitana	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus durangensis	LOTUS Database	35616633
Juniperus foetidissima	LOTUS Database	35616633
Juniperus monticola	LOTUS Database	35616633
Juniperus oxycedrus	LOTUS Database	35616633
Juniperus phoenicea	JEOL database	Davis, G. D., et al, Magn. Reson. Chem. 34, 156 (1996)
Juniperus rigida	LOTUS Database	35616633
Kunzea salina	LOTUS Database	35616633
Laggera alata	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Laurencia dendroidea	LOTUS Database	35616633
Lavandula latifolia	LOTUS Database	35616633
Lavandula stoechas	LOTUS Database	35616633
Ledum palustre	LOTUS Database	35616633
Lentinellus cochleatus	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Lepechinia urbanii	LOTUS Database	35616633
Lepidozia vitrea	Plant	KNApSAcK
Leptospermum scoparium	Plant	KNApSAcK
Lippia alba	LOTUS Database	35616633
Lippia nodiflora	LOTUS Database	35616633
Liquidambar styraciflua	LOTUS Database	35616633
Marrubium parviflorum	LOTUS Database	35616633
Marsupella emarginata	Plant	KNApSAcK
Matricaria chamomilla	LOTUS Database	35616633
Melaleuca alternifolia	LOTUS Database	35616633
Melaleuca leucadendra L.	Plant	KNApSAcK
Melaleuca linariifolia	LOTUS Database	35616633
Melaleuca quinquenervia	LOTUS Database	35616633
Melia azedarach	Plant	KNApSAcK
Mentha arvensis	Plant	KNApSAcK
Mentha piperita	LOTUS Database	35616633
Micromeria biflora	LOTUS Database	35616633
Micromeria cristata	LOTUS Database	35616633
Micromeria myrtifolia	LOTUS Database	35616633
Micromeria sinaica	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Minuria leptophylla	LOTUS Database	35616633
Monardella hypoleuca	LOTUS Database	35616633
Monodora myristica	Plant	KNApSAcK
Montanoa hibiscifolia	LOTUS Database	35616633
Morina persica	LOTUS Database	35616633
Murraya exotica	Plant	KNApSAcK
Murraya paniculata	Plant	KNApSAcK
Myrtus communis	LOTUS Database	35616633
Neolentinus lepideus	LOTUS Database	35616633
Nepeta nuda	LOTUS Database	35616633
Nepeta racemosa	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Ocimum basilicum	KNApSAcK Database	22123792
Ocimum gratissimum	Plant	KNApSAcK
Ocimum kilimandscharicim	Plant	KNApSAcK
Ocimum tenuiflorum	Plant	KNApSAcK
Ocotea longifolia	LOTUS Database	35616633
Ocotea valeriana	Plant	KNApSAcK
Olearia phlogopappa	LOTUS Database	35616633
Origanum acutidens	LOTUS Database	35616633
Origanum adanense	LOTUS Database	35616633
Origanum cordifolium	LOTUS Database	35616633
Origanum majorana	LOTUS Database	35616633
Origanum sipyleum	LOTUS Database	35616633
Origanum vulgare	LOTUS Database	35616633
Osbornia octodonta	LOTUS Database	35616633
Pectis elongata	LOTUS Database	35616633
Pelargonium citronellum	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Pelargonium quercifolium	LOTUS Database	35616633
Pelargonium vitifolium	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Petasites albus	Plant	KNApSAcK
Petasites hybridus	Plant	KNApSAcK
Peucedanum paniculatum L.	Plant	KNApSAcK
Peucedanum zenkeri	LOTUS Database	35616633
Phlomis lanata	LOTUS Database	35616633
Phyla dulcis	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Picea glehnii	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pilgerodendron uviferum	LOTUS Database	35616633
Pimenta dioica	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus eldarica	Plant	KNApSAcK
Pinus halepensis	Plant	KNApSAcK
Pinus heldreichii	LOTUS Database	35616633
Pinus kochiana	Plant	KNApSAcK
Pinus mugo subsp. Mugo	Plant	KNApSAcK
Pinus pallasiana	Plant	KNApSAcK
Pinus pinaster	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus sibirica	Plant	KNApSAcK
Pinus sosnowskyi	Plant	KNApSAcK
Pinus sylvestris	LOTUS Database	35616633
Pinus sylvestris L.var.sylvestris.	Plant	KNApSAcK
Piper aduncum	LOTUS Database	35616633
Piper arboreum	Plant	KNApSAcK
Piper auritum	LOTUS Database	35616633
Piper cernuum	LOTUS Database	35616633
Piper corcovadense	LOTUS Database	35616633
Piper fimbriulatum	Plant	KNApSAcK
Piper gaudichaudianum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper marginatum	LOTUS Database	35616633
Piper nigrum	LOTUS Database	35616633
Piper nigrum L.	Plant	KNApSAcK
Piper obliquum	Plant	KNApSAcK
Piper regnellii	LOTUS Database	35616633
Pistacia vera	LOTUS Database	35616633
Pittosporum balfourii	LOTUS Database	35616633
Platostoma africanum	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Pogostemon cablin	LOTUS Database	35616633
Polemannia montana	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Prangos uechtritzii	LOTUS Database	35616633
Prangos uloptera	LOTUS Database	35616633
Primula halleri	Plant	KNApSAcK
Protium heptaphyllum	LOTUS Database	35616633
Prumnopitys ferruginoides	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Psidium guajava	Plant	KNApSAcK
Psidium salutare	LOTUS Database	35616633
Pteronia camphorata	LOTUS Database	35616633
Pulicaria arabica	LOTUS Database	35616633
Quercus coccifera	Plant	KNApSAcK
Rhaponticum carthamoides	Plant	KNApSAcK
Rhododendron dauricum	LOTUS Database	35616633
Rhododendron mucronulatum	LOTUS Database	35616633
Salvia absconditiflora	LOTUS Database	35616633
Salvia africana-lutea	LOTUS Database	35616633
Salvia brandegeei	LOTUS Database	35616633
Salvia caespitosa	LOTUS Database	35616633
Salvia dorisiana	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Salvia mirzayanii	LOTUS Database	35616633
Salvia officinalis	LOTUS Database	35616633
Salvia pomifera	LOTUS Database	35616633
Salvia rosmarinus	Plant	KNApSAcK
Salvia sclarea	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Satureja spicigera	LOTUS Database	35616633
Satureja subspicata	Plant	KNApSAcK
Scapania undulata	LOTUS Database	35616633
Schinus molle	LOTUS Database	35616633
Scutellaria lateriflora	LOTUS Database	35616633
Senecio vulgaris	Plant	KNApSAcK
Sequoia sempervirens	LOTUS Database	35616633
Sequoiadendron giganteum	LOTUS Database	35616633
Seseli farrenyi	LOTUS Database	35616633
Sideritis cretica	LOTUS Database	35616633
Sideritis leucantha	LOTUS Database	35616633
Sideritis montana	LOTUS Database	35616633
Sideritis pungens	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Solanum lycopersicum	Plant	KNApSAcK
Solanum stuckertii	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	Plant	KNApSAcK
Spondias mombin	LOTUS Database	35616633
Stachys aegyptiaca	LOTUS Database	35616633
Stachys atherocalyx	LOTUS Database	35616633
Steiractinia sodiroi	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Swertia japonica	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Syzygium cumini	LOTUS Database	35616633
Syzygium nervosum	LOTUS Database	35616633
Tagetes minuta	LOTUS Database	35616633
Taiwania cryptomerioides	Plant	KNApSAcK
Tanacetum macrophyllum	Plant	KNApSAcK
Tanacetum millefolium	LOTUS Database	35616633
Tanacetum parthenium	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Taonia atomaria	LOTUS Database	35616633
Telanthophora grandifolia	LOTUS Database	35616633
Tessaria fastigiata	LOTUS Database	35616633
Tetradenia riparia	LOTUS Database	35616633
Teucrium leucocladum	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Teucrium sandrasicum	LOTUS Database	35616633
Teucrium scorodonia	LOTUS Database	35616633
Teucrium stocksianum	LOTUS Database	35616633
Thapsia garganica	LOTUS Database	35616633
Thapsia villosa	LOTUS Database	35616633
Thuja occidentalis	LOTUS Database	35616633
Thymbra spicata	LOTUS Database	35616633
Thymus broussonetii	LOTUS Database	35616633
Thymus eigii	LOTUS Database	35616633
Thymus longicaulis	LOTUS Database	35616633
Thymus vulgaris	LOTUS Database	35616633
Thymus zygioides	LOTUS Database	35616633
Tipuana tipu	Plant	KNApSAcK
Tithonia diversifolia	LOTUS Database	35616633
Tricholoma matsutake	LOTUS Database	35616633
Uvaria chamae	LOTUS Database	35616633
Vaccinium vitis-idaea	LOTUS Database	35616633
Valeriana officinalis	Plant	KNApSAcK
Virola surinamensis	LOTUS Database	35616633
Warburgia ugandensis	LOTUS Database	35616633
Xanthium strumarium	LOTUS Database	35616633
Xenophyllum poposum	LOTUS Database	35616633
Xylopia aethiopica	Plant	KNApSAcK
Xylopia frutescens	Plant	KNApSAcK
Xylopia parviflora	Plant	KNApSAcK
Xylopia rubescens	Plant	KNApSAcK
Xylopia sericea	Plant	KNApSAcK
Zanthoxylum armatum	Plant	KNApSAcK
Zanthoxylum simulans	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zingiber montanum	Plant	KNApSAcK
Zingiber officinale	Plant	KNApSAcK
Ziziphora hispanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cadinene (CHEBI:15385 )
Cadinane sesquiterpenoids (C06394 )
Cadinanes (C06394 )
Cadinane sesquiterpenoids (LMPR0103330001 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	120.00 to 121.00 °C. @ 9.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.049 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.271 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	4.92	ALOGPS
logP	4.4	ChemAxon
logS	-3.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.33 m³·mol⁻¹	ChemAxon
Polarizability	26.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon