NP-MRD: Showing NP-Card for γ-Cadinene (NP0021193)

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Record Information

Version

2.0

Created at

2021-01-06 06:28:43 UTC

Updated at

2021-07-15 17:35:42 UTC

NP-MRD ID

NP0021193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

γ-Cadinene

Provided By

NPAtlas

Description

Epimuurolene, also known as D-gamma-cadinene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. γ-Cadinene is found in Abies pinsapo, Achillea millefolium, Acorus calamus, Acorus calanus L., Agathis australis , Ageratina conyzoides, Ageratum conyzoides, Aloysia triphylla, Alpinia chinensis, Alpinia latilabris, Alpinia zerumbet, Ambrosia trifida, Amorpha fruticosa, Angelica archangelica, Anthemis aciphylla BOISS.var.discoidea BOISS, Araucaria araucana, Aristolochia debilis, Aristolochia elegans, Aristolochia gigantea, Artemisia vulgaris, Artemisia xerophytica, Asarum lutchuense, Aspergillus terreus, Aster scaber, Asteriscus sericeus, Baccharis articulata, Baccharis darwinii, Baccharis dracunculifolia, Baccharis sagittalis, Bazzania tridens, Bellis perennis, Bidens bipinnata, Bunium persicum, Bupleurum acutifolium, Bupleurum gibraltaricum, Callitropsis nootkatensis, Calypogeia muelleriana, Cananga odorata , Hyptis spicigera, Capillipedium parviflorum, Cassinia laevis, Cedrus libani , Centaurea atropurpurea, Centaurea orientalis, Centratherum punctatum, Chamaecyparis pisifera, Chromolaena odorata, Cinnamomum illicioides, Cinnamomum sieboldii, Cinnamomum verum, Cistus albidus, Cistus creticus, Cistus laurifolius, Citrus reticulata , Citrus sinensis, Citrus unshiu, Cleistopholis patens, Clinopodium brownei, Commiphora holtziana, Commiphora myrrha, Copaifera langsdorffii , Cotinus coggygria, Croton conduplicatus, Cryptomeria japonica, Cryptomeria japonica D.Don, Cryptoporus volvatus, Cyanthillium cinereum, Cyathocline purpurea, Cymbopogon flexuosus, Cymbopogon martinii, Cyperus rotundus , Daniellia oliveri, Dendropanax trifidus, Duguetia confinis, Dumortiera hirsuta, Ekimia bornmuelleri, Elsholtzia pilosa, Entandrophragma cylindricum, Eremanthus arboreus, Erigeron canadensis, Erigeron philadelphicus, Eucalyptus globulus, Acca sellowiana, Frullania anomala, Frullania aterrima var. lepida, Frullania fragilifolia, Frullania incumbens, Frullania ptychantha, Gackstroemia magellanica, Garcinia mangostana, Grindelia pulchella, Guarea macrophylla ssp.tuberculata, Guatteriopsis blepharophylla, Hebeclinium macrophyllum, Hedychium spicatum, Helichrysum amorginum, Helichrysum italicum, Helichrysum odoratissimum, Heracleum dissectum, Homalomena occulta, Humulus lupulus , Hyptis glomerata, Iris tectorum, Juniperus communis, Juniperus drupacea, Juniperus durangensis, Juniperus monticola, Juniperus oxycedrus , Juniperus standleyi, Lantana camara, Lantana xenica, Larix gmelinii, Larix gmelinii, Larix sibirica, Lavandin abrialis, Lavandula angustifolia , Lavandula dentata , Lavandula latifolia, Lavandula multifida , Lavandula stoechas , Lepechinia chamaedryoides, Lepechinia floribunda, Lepechinia urbanii, Leptospermum scoparium , Liquidambar styraciflua, Litsea cubeba , Marsupella emarginata, Matricaria chamomilla, Melaleuca leucadendra L. , Melaleuca quinquenervia, Mentha arvensis L. , Mentha piperita, Microglossa pyrifolia, Monodora myristica , Mosla chinensis, Murraya exotica , Murraya paniculata , Nicotiana tabacum, Ocimum basilicum, Ocimum gratissimum, Origanum acutidens, Origanum cordifolium, Origanum dictamnus, Origanum majorana, Origanum vulgare , Oscillatoria amoena, Pelargonium endlicherianum, Pelargonium graveolens , Pelargonium quercifolium, Pelargonium vitifolium, Persea americana, Petasites albus , Petasites hybridus , Petroselinum crispum, Peucedanum paniculatum L., Phagnalon sordidum, Phyla dulcis, Picea abies, Picea glehnii, Picea koraiensis, Pilocarpus pauciflorus, Pimenta racemosa, Pinus halepensis , Pinus mugo subsp. Mugo , Pinus pumila, Pinus sibirica, Pinus sylvestris , Piper arboreum , Piper fimbriulatum, Piper gaudichaudianum, Piper obliquum , Platostoma africanum, Polygala senega, Prumnopitys ferruginoides, Pseudobrickellia brasiliensis, Pseudotsuga menziesii, Psiadia altissima, Psidium guajava , Psidium salutare, Pycnanthemum floridanum, Quercus coccifera , Salvia caespitosa, Salvia columbariae, Salvia cuspidata, Salvia dorisiana, Salvia fruticosa, Rosmarinus officinalis , Salvia tomentosa, Santolina chamaecyparissus, Sanvitalia ocymoides, Sassafras albidum, Satureja subspicata , Scapania undulata, Schistochila aligera, Scytosiphon lomentaria, Sequoiadendron giganteum, Solanum tuberosum, Solidago canadensis, Stevia rebaudiana, Strobilanthes ixiocephala, Syzygium aromaticum, Syzygium cumini, Syzygium nervosum, Tabernaemontana catharinensis, Tamarindus indica, Tanacetum millefolium, Tanacetum vulgare, Telanthophora grandifolia, Teucrium polium, Thapsia villosa, Thymus broussonetti, Thymus maroccanus, Thymus marschallianus, Thymus praecos, Thymus quinquecostatus, Thymus vulgaris , Tipuana tipu, Tithonia diversifolia, Trigonella foenum-graecum, Valeriana officinalis, Vitex agnus-castus, Vitex negundo, Xylopia aethiopica , Xylopia frutescens , Xylopia parviflora , Xylopia sericea , Zanthoxylum bungeanum, Zanthoxylum zanthoxyloides and Zingiber officinale . γ-Cadinene was first documented in 1987 (PMID: 3680043). Based on a literature review very few articles have been published on Epimuurolene (PMID: 18264780).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120413D          

 39 40  0  0  0  0            999 V2000
   -0.8624   -3.4211    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.3051    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -2.3573    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9405   -1.1627    0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2111    0.1454    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.1724   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    2.5896   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.0713    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.0285   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083    1.2455    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.1250   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    2.1966   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1930   -1.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3470   -1.2020    0.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9376   -1.0276    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8671   -3.4151    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -4.3767    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -3.2706    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -2.5772   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.0517   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.3435    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.3509    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.8892   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    2.9119   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    3.1688   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.9917    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7055    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.3838   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    2.0498    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.2373   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.1724    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.9866   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.2088   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    2.1512    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.2631   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -0.4449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.2290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.9354    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7315    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  1  0  0  0
  6 23  1  6  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  1  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8624   -3.4211    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.3051    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -2.3573    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.1627    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.1454    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.1724   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    2.5896   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.0713    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.0285   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083    1.2455    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.1250   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    2.1966   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1930   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.2020    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.0276    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8671   -3.4151    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -4.3767    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -3.2706    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -2.5772   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.0517   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.3435    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.3509    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.8892   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    2.9119   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    3.1688   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.9917    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7055    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.3838   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    2.0498    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.2373   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.1724    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.9866   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.2088   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    2.1512    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.2631   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -0.4449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.2290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.9354    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7315    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
M  END


  Mrv1652306242120413D          

 39 40  0  0  0  0            999 V2000
   -0.8624   -3.4211    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.3051    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -2.3573    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9405   -1.1627    0.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2111    0.1454    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.1724   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    2.5896   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.0713    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.0285   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083    1.2455    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.1250   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    2.1966   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1930   -1.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3470   -1.2020    0.0919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9376   -1.0276    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8671   -3.4151    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -4.3767    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -3.2706    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -2.5772   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.0517   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.3435    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.3509    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.8892   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    2.9119   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    3.1688   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.9917    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7055    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.3838   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    2.0498    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.2373   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.1724    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.9866   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.2088   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    2.1512    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.2631   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -0.4449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.2290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.9354    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7315    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  1  0  0  0
  6 23  1  6  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0021193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])C([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,4-8H2,1-3H3/t13-,14-,15-/m0/s1

> <INCHI_KEY>
WRHGORWNJGOVQY-KKUMJFAQSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.273450811299377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.506281368000001

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-gamma-cadinene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.8624   -3.4211    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.3051    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -2.3573    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.1627    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.1454    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.1724   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    2.5896   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.0713    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.0285   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083    1.2455    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.1250   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    2.1966   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1930   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.2020    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.0276    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8671   -3.4151    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -4.3767    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -3.2706    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -2.5772   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.0517   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.3435    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.3509    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.8892   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    2.9119   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    3.1688   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.9917    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7055    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.3838   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    2.0498    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.2373   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.1724    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.9866   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.2088   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    2.1512    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.2631   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -0.4449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.2290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.9354    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7315    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.862  -3.421   0.880  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.248  -2.305   0.534  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.110  -2.357   0.015  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.940  -1.163   0.213  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.211   0.145   0.428  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.090   1.172  -0.184  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.684   2.590  -0.150  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.496   1.071   0.380  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.160   0.029  -0.074  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.008   1.246   0.062  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.230   1.125  -0.440  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.249   2.197  -0.424  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.569  -0.193  -1.044  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.347  -1.202   0.092  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.938  -1.028   0.678  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.867  -3.415   1.268  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.384  -4.377   0.788  0.00  0.00           H+0
HETATM   18  H   UNK     0       1.618  -3.271   0.440  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.045  -2.577  -1.091  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.648  -1.052  -0.634  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.605  -1.343   1.109  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.195   0.351   1.539  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.194   0.889  -1.276  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.972   2.912  -0.939  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.626   3.169  -0.434  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.466   2.992   0.860  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.518   0.706   1.417  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.134   0.384  -0.230  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.020   2.050   0.371  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.128  -0.237  -1.156  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.722   2.172   0.525  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.009   1.987  -1.215  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.793   3.209  -0.607  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.781   2.151   0.537  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.643  -0.263  -1.307  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.997  -0.445  -1.935  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.524  -2.229  -0.253  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.088  -0.935   0.873  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.027  -0.732   1.747  0.00  0.00           H+0
CONECT    1    2   16   17                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5   20   21                                             
CONECT    5    4    6    9   22                                             
CONECT    6    5    7    8   23                                             
CONECT    7    6   24   25   26                                             
CONECT    8    6   27   28   29                                             
CONECT    9    5   10   15   30                                             
CONECT   10    9   11   31                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   32   33   34                                             
CONECT   13   11   14   35   36                                             
CONECT   14   13   15   37   38                                             
CONECT   15   14    2    9   39                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
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
   -0.8624   -3.4211    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.3051    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -2.3573    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.1627    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.1454    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.1724   -0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    2.5896   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.0713    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.0285   -0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083    1.2455    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    1.1250   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    2.1966   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.1930   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.2020    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -1.0276    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8671   -3.4151    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -4.3767    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -3.2706    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -2.5772   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.0517   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -1.3435    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.3509    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.8892   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    2.9119   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    3.1688   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.9917    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7055    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.3838   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    2.0498    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.2373   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.1724    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.9866   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.2088   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    2.1512    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.2631   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -0.4449   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.2290   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.9354    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.7315    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  6
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  6
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
D-gamma-Cadinene	ChEBI
Epi-muurolene	ChEBI
D-g-Cadinene	Generator
D-Γ-cadinene	Generator
g-Cadinene	HMDB
Γ-cadinene	HMDB
(+)-g-Cadinene	HMDB
1,2,3,4,4a,5,6,8a-Octahydro-7-methyl-4-methylene-1-(1-methylethyl)-(1S,4ar,8ar)-naphthalene	HMDB
(+)-Γ-cadinene	HMDB
gamma-Cadinene, (+)-isomer	HMDB
gamma-Cadinene, (-)-isomer	HMDB
gamma-Cadinene	HMDB
gamma-Cadinene, (+)-gamma(1)-isomer	HMDB

Chemical Formula

C₁₅H₂₄

Average Mass

204.3511 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

(+)-gamma-cadinene

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12

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,4-8H2,1-3H3/t13-,14-,15-/m0/s1

InChI Key

WRHGORWNJGOVQY-KKUMJFAQSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abies pinsapo	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633
Acorus calamus	LOTUS Database	35616633
Acorus calanus L.	Plant	KNApSAcK
Agathis australis	Plant	KNApSAcK
Ageratina conyzoides	Plant	KNApSAcK
Ageratum conyzoides	LOTUS Database	35616633
Aloysia triphylla	LOTUS Database	35616633
Alpinia chinensis	LOTUS Database	35616633
Alpinia latilabris	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Ambrosia trifida	Plant	KNApSAcK
Amorpha fruticosa	Plant	KNApSAcK
Angelica archangelica	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Araucaria araucana	LOTUS Database	35616633
Aristolochia debilis	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Aristolochia gigantea	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Artemisia xerophytica	LOTUS Database	35616633
Asarum lutchuense	LOTUS Database	35616633
Aspergillus terreus	NPAtlas	3680043
Aster scaber	LOTUS Database	35616633
Asteriscus sericeus	LOTUS Database	35616633
Baccharis articulata	LOTUS Database	35616633
Baccharis darwinii	LOTUS Database	35616633
Baccharis dracunculifolia	LOTUS Database	35616633
Baccharis sagittalis	LOTUS Database	35616633
Bazzania tridens	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bidens bipinnata	LOTUS Database	35616633
Bunium persicum	LOTUS Database	35616633
Bupleurum acutifolium	LOTUS Database	35616633
Bupleurum gibraltaricum	LOTUS Database	35616633
Callitropsis nootkatensis	LOTUS Database	35616633
Calypogeia muelleriana	LOTUS Database	35616633
Cananga odorata	Plant	KNApSAcK
Cannabis sativa	CannabisDB	Not Available
Cantinoa americana	LOTUS Database	35616633
Capillipedium parviflorum	Plant	KNApSAcK
Cassinia laevis	LOTUS Database	35616633
Cedrus libani	Plant	KNApSAcK
Centaurea atropurpurea	Plant	KNApSAcK
Centaurea orientalis	Plant	KNApSAcK
Centratherum punctatum	LOTUS Database	35616633
Chamaecyparis pisifera	LOTUS Database	35616633
Chromolaena odorata	LOTUS Database	35616633
Cinnamomum illicioides	Plant	KNApSAcK
Cinnamomum sieboldii	LOTUS Database	35616633
Cinnamomum verum	LOTUS Database	35616633
Cistus albidus	Plant	KNApSAcK
Cistus creticus	Plant	KNApSAcK
Cistus laurifolius	LOTUS Database	35616633
Citrus reticulata	Plant	KNApSAcK
Citrus sinensis	LOTUS Database	35616633
Citrus unshiu	LOTUS Database	35616633
Cleistopholis patens	LOTUS Database	35616633
Clinopodium brownei	LOTUS Database	35616633
Commiphora holtziana	Plant	KNApSAcK
Commiphora myrrha	LOTUS Database	35616633
Copaifera langsdorffii	Plant	KNApSAcK
Cotinus coggygria	LOTUS Database	35616633
Croton conduplicatus	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cryptomeria japonica D.Don	Plant	KNApSAcK
Cryptoporus volvatus	LOTUS Database	35616633
Cyanthillium cinereum	LOTUS Database	35616633
Cyathocline purpurea	Plant	KNApSAcK
Cymbopogon flexuosus	LOTUS Database	35616633
Cymbopogon martinii	LOTUS Database	35616633
Cyperus rotundus	Plant	KNApSAcK
Daniellia oliveri	LOTUS Database	35616633
Dendropanax trifidus	LOTUS Database	35616633
Duguetia confinis	LOTUS Database	35616633
Dumortiera hirsuta	LOTUS Database	35616633
Ekimia bornmuelleri	LOTUS Database	35616633
Elsholtzia pilosa	LOTUS Database	35616633
Entandrophragma cylindricum	LOTUS Database	35616633
Eremanthus arboreus	LOTUS Database	35616633
Erigeron canadensis	LOTUS Database	35616633
Erigeron philadelphicus	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Feijoa sellowiana	Plant	KNApSAcK
Frullania anomala	Plant	KNApSAcK
Frullania aterrima var. lepida	Plant	KNApSAcK
Frullania fragilifolia	Plant	KNApSAcK
Frullania incumbens	Plant	KNApSAcK
Frullania ptychantha	Plant	KNApSAcK
Gackstroemia magellanica	-	KNApSAcK
Garcinia mangostana	LOTUS Database	35616633
Grindelia pulchella	LOTUS Database	35616633
Guarea macrophylla ssp.tuberculata	Plant	KNApSAcK
Guatteriopsis blepharophylla	Plant	KNApSAcK
Hebeclinium macrophyllum	LOTUS Database	35616633
Hedychium spicatum	LOTUS Database	35616633
Helichrysum amorginum	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Heracleum dissectum	LOTUS Database	35616633
Homalomena occulta	LOTUS Database	35616633
Humulus lupulus	Plant	KNApSAcK
Hyptis glomerata	LOTUS Database	35616633
Iris tectorum	LOTUS Database	35616633
Juniperus communis	LOTUS Database	35616633
Juniperus drupacea	LOTUS Database	35616633
Juniperus durangensis	LOTUS Database	35616633
Juniperus monticola	LOTUS Database	35616633
Juniperus oxycedrus	Plant	KNApSAcK
Juniperus standleyi	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Lantana xenica	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Lavandin abrialis	-	KNApSAcK
Lavandula angustifolia	Plant	KNApSAcK
Lavandula dentata	Plant	KNApSAcK
Lavandula latifolia	LOTUS Database	35616633
Lavandula multifida	Plant	KNApSAcK
Lavandula stoechas	Plant	KNApSAcK
Lepechinia chamaedryoides	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Lepechinia urbanii	LOTUS Database	35616633
Leptospermum scoparium	Plant	KNApSAcK
Liquidambar styraciflua	LOTUS Database	35616633
Litsea cubeba	Plant	KNApSAcK
Marsupella emarginata	Plant	KNApSAcK
Matricaria chamomilla	LOTUS Database	35616633
Melaleuca leucadendra L.	Plant	KNApSAcK
Melaleuca quinquenervia	LOTUS Database	35616633
Mentha arvensis	Plant	KNApSAcK
Mentha piperita	LOTUS Database	35616633
Microglossa pyrifolia	LOTUS Database	35616633
Monodora myristica	Plant	KNApSAcK
Mosla chinensis	LOTUS Database	35616633
Murraya exotica	Plant	KNApSAcK
Murraya paniculata	Plant	KNApSAcK
Nicotiana tabacum	LOTUS Database	35616633
Ocimum basilicum	LOTUS Database	35616633
Ocimum gratissimum	LOTUS Database	35616633
Origanum acutidens	LOTUS Database	35616633
Origanum cordifolium	LOTUS Database	35616633
Origanum dictamnus	LOTUS Database	35616633
Origanum majorana	LOTUS Database	35616633
Origanum vulgare	Plant	KNApSAcK
Oscillatoria amoena	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Pelargonium graveolens	Plant	KNApSAcK
Pelargonium quercifolium	LOTUS Database	35616633
Pelargonium vitifolium	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Petasites albus	Plant	KNApSAcK
Petasites hybridus	Plant	KNApSAcK
Petroselinum crispum	LOTUS Database	35616633
Peucedanum paniculatum L.	Plant	KNApSAcK
Phagnalon sordidum	Plant	KNApSAcK
Phyla dulcis	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633
Picea glehnii	LOTUS Database	35616633
Picea koraiensis	LOTUS Database	35616633
Pilocarpus pauciflorus	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus halepensis	Plant	KNApSAcK
Pinus mugo subsp. Mugo	Plant	KNApSAcK
Pinus pumila	LOTUS Database	35616633
Pinus sibirica	Plant	KNApSAcK
Pinus sylvestris	Plant	KNApSAcK
Piper arboreum	Plant	KNApSAcK
Piper fimbriulatum	Plant	KNApSAcK
Piper gaudichaudianum	LOTUS Database	35616633
Piper obliquum	Plant	KNApSAcK
Platostoma africanum	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Prumnopitys ferruginoides	LOTUS Database	35616633
Pseudobrickellia brasiliensis	LOTUS Database	35616633
Pseudotsuga menziesii	LOTUS Database	35616633
Psiadia altissima	LOTUS Database	35616633
Psidium guajava	Plant	KNApSAcK
Psidium salutare	LOTUS Database	35616633
Pycnanthemum floridanum	LOTUS Database	35616633
Quercus coccifera	Plant	KNApSAcK
Salvia caespitosa	LOTUS Database	35616633
Salvia columbariae	LOTUS Database	35616633
Salvia cuspidata	LOTUS Database	35616633
Salvia dorisiana	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Salvia rosmarinus	Plant	KNApSAcK
Salvia tomentosa	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Sanvitalia ocymoides	LOTUS Database	35616633
Sassafras albidum	LOTUS Database	35616633
Satureja subspicata	Plant	KNApSAcK
Scapania undulata	LOTUS Database	35616633
Schistochila aligera	LOTUS Database	35616633
Scytosiphon lomentaria	LOTUS Database	35616633
Sequoiadendron giganteum	LOTUS Database	35616633
Solanum tuberosum	LOTUS Database	35616633
Solidago canadensis	LOTUS Database	35616633
Stevia rebaudiana	LOTUS Database	35616633
Strobilanthes ixiocephala	Plant	KNApSAcK
Syzygium aromaticum	LOTUS Database	35616633
Syzygium cumini	LOTUS Database	35616633
Syzygium nervosum	LOTUS Database	35616633
Tabernaemontana catharinensis	Plant	KNApSAcK
Tamarindus indica	LOTUS Database	35616633
Tanacetum millefolium	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Telanthophora grandifolia	LOTUS Database	35616633
Teucrium polium	LOTUS Database	35616633
Thapsia villosa	LOTUS Database	35616633
Thymus broussonetti	Plant	KNApSAcK
Thymus maroccanus	Plant	KNApSAcK
Thymus marschallianus	LOTUS Database	35616633
Thymus praecos	Plant	KNApSAcK
Thymus quinquecostatus	LOTUS Database	35616633
Thymus vulgaris	Plant	KNApSAcK
Tipuana tipu	Plant	KNApSAcK
Tithonia diversifolia	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633
Xylopia aethiopica	Plant	KNApSAcK
Xylopia frutescens	Plant	KNApSAcK
Xylopia parviflora	Plant	KNApSAcK
Xylopia sericea	Plant	KNApSAcK
Zanthoxylum bungeanum	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633
Zingiber officinale	Plant	KNApSAcK

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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic 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	4.48	ALOGPS
logP	4.51	ChemAxon
logS	-4.5	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	67.53 m³·mol⁻¹	ChemAxon
Polarizability	26.27 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

External Links

NPAtlas ID

NPA019722

HMDB ID

HMDB0302757

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cadinene

METLIN ID

Not Available

PubChem Compound

6432404

PDB ID

Not Available

ChEBI ID

63205

Good Scents ID

Not Available

References

General References

Cane DE, Rawlings BJ, Yang CC: Isolation of (-)-gamma-cadinene and aristolochene from Aspergillus terreus. J Antibiot (Tokyo). 1987 Sep;40(9):1331-4. doi: 10.7164/antibiotics.40.1331. [PubMed:3680043 ]
Portnoy V, Benyamini Y, Bar E, Harel-Beja R, Gepstein S, Giovannoni JJ, Schaffer AA, Burger J, Tadmor Y, Lewinsohn E, Katzir N: The molecular and biochemical basis for varietal variation in sesquiterpene content in melon (Cucumis melo L.) rinds. Plant Mol Biol. 2008 Apr;66(6):647-61. doi: 10.1007/s11103-008-9296-6. Epub 2008 Feb 9. [PubMed:18264780 ]

Showing NP-Card for γ-Cadinene (NP0021193)

MOL for NP0021193 (γ-Cadinene)

3D MOL for NP0021193 (γ-Cadinene)

3D SDF for NP0021193 (γ-Cadinene)

3D-SDF for NP0021193 (γ-Cadinene)

PDB for NP0021193 (γ-Cadinene)

3D PDB for NP0021193 (γ-Cadinene)

SMILES for NP0021193 (γ-Cadinene)

INCHI for NP0021193 (γ-Cadinene)

Structure for NP0021193 (γ-Cadinene)

3D Structure for NP0021193 (γ-Cadinene)