Beta-Elemene

Details

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Internal ID 690d8667-0de8-41a5-b13a-cd646190593c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids
IUPAC Name (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
SMILES (Canonical) CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C
InChI InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
InChI Key OPFTUNCRGUEPRZ-QLFBSQMISA-N
Popularity 1,340 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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515-13-9
(-)-beta-Elemene
beta-Elemen
Levo-beta-elemene
Elemene
(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane
2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane
b-elemene
beta-Elemene, (-)-
CHEBI:62855
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Beta-Elemene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 + 0.6561 65.61%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.7164 71.64%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.9570 95.70%
OATP1B3 inhibitior - 0.2609 26.09%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9468 94.68%
P-glycoprotein inhibitior - 0.9511 95.11%
P-glycoprotein substrate - 0.8570 85.70%
CYP3A4 substrate + 0.5293 52.93%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7640 76.40%
CYP3A4 inhibition - 0.8612 86.12%
CYP2C9 inhibition - 0.8737 87.37%
CYP2C19 inhibition - 0.8433 84.33%
CYP2D6 inhibition - 0.9494 94.94%
CYP1A2 inhibition - 0.8309 83.09%
CYP2C8 inhibition - 0.8778 87.78%
CYP inhibitory promiscuity - 0.7368 73.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Warning 0.5176 51.76%
Eye corrosion - 0.7515 75.15%
Eye irritation + 0.8244 82.44%
Skin irritation + 0.6345 63.45%
Skin corrosion - 0.9898 98.98%
Ames mutagenesis - 0.7837 78.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3695 36.95%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.8875 88.75%
skin sensitisation + 0.8712 87.12%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.7446 74.46%
Nephrotoxicity + 0.6254 62.54%
Acute Oral Toxicity (c) III 0.8194 81.94%
Estrogen receptor binding - 0.8357 83.57%
Androgen receptor binding - 0.6206 62.06%
Thyroid receptor binding - 0.7428 74.28%
Glucocorticoid receptor binding - 0.7681 76.81%
Aromatase binding - 0.7869 78.69%
PPAR gamma - 0.6643 66.43%
Honey bee toxicity - 0.7440 74.40%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 87.88% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.72% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.08% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.74% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.48% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.08% 97.09%
CHEMBL2061 P19793 Retinoid X receptor alpha 83.78% 91.67%
CHEMBL1902 P62942 FK506-binding protein 1A 83.03% 97.05%
CHEMBL206 P03372 Estrogen receptor alpha 83.02% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.18% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.24% 91.19%
CHEMBL1871 P10275 Androgen Receptor 80.23% 96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Achillea ageratum
Achillea millefolium
Achillea ptarmica subsp. ptarmica
Achyrospermum africanum
Aconitum japonicum subsp. subcuneatum
Acorus calamus
Acorus gramineus
Aframomum melegueta
Agastache rugosa
Agathosma betulina
Ageratum conyzoides
Aloysia citrodora
Alpinia chinensis
Alstonia muelleriana
Angelica archangelica
Angelica dahurica
Angelica pubescens
Angelica sinensis
Angostura trifoliata
Annona cascarilloides
Annona reticulata
Apium graveolens
Arctium lappa
Aristolochia debilis
Aristolochia gigantea
Artabotrys lastoursvillensis
Artemisia annua
Artemisia argyi
Artemisia montana
Artemisia pallens
Artemisia princeps
Artemisia vulgaris
Asarum epigynum
Asarum lutchuense
Astilbe rubra
Atractylodes lancea
Aucklandia costus
Austrobaileya scandens
Austromyrtus dulcis
Baccharis dracunculifolia
Baccharis sarothroides
Baccharis tucumanensis
Barbarea vulgaris
Bazzania spiralis
Brassica napus
Bupleurum chinense
Bupleurum falcatum
Bupleurum gibraltaricum
Bupleurum scorzonerifolium
Callicarpa japonica
Callitris columellaris
Calypogeia granulata
Calypogeia muelleriana
Canella winterana
Capparis flavicans
Castanea dentata
Cedrela odorata
Chromolaena odorata
Cinnamomum camphora
Cinnamomum parthenoxylon
Cistus creticus
Citrus × aurantium
Citrus maxima
Citrus medica
Citrus trifoliata
Cleistopholis patens
Commiphora gurreh
Commiphora kataf
Commiphora myrrha
Conioselinum anthriscoides
Coreopsis nodosa
Corymbia maculata
Croton adenocalyx
Croton argyrophyllus
Croton eluteria
Croton nepetifolius
Croton sonderianus
Cryptocarya triplinervis
Cryptomeria japonica
Curcuma aeruginosa
Curcuma harmandii
Curcuma picta
Curcuma trichosantha
Curcuma zedoaria
Cymbopogon jwarancusa subsp. olivieri
Cymbopogon nardus
Cymbopogon nervatus
Cynara cardunculus
Cyperus conglomeratus
Cyperus erectus
Cyperus rotundus
Dacrydium cupressinum
Daniellia oliveri
Elaphoglossum lindbergii
Entandrophragma cylindricum
Eremanthus arboreus
Erigeron philadelphicus
Eucalyptus jensenii
Eucalyptus leucoxylon
Eucalyptus sideroxylon
Eucalyptus stoatei
Eugenia uniflora
Eupatorium cannabinum
Eupatorium capillifolium
Ferula ammoniacum
Ferula feruloides
Ferulago nodosa
Frullania lobulata
Frullania serrata
Glycine tomentella
Grindelia hirsutula
Hedyosmum mexicanum
Helenium autumnale
Helichrysum harveyanum
Helichrysum italicum
Helichrysum stoechas
Heracleum dissectum
Hydnocarpus venenata
Hypericum androsaemum
Hyptis spicigera
Hyptis suaveolens
Hyssopus officinalis subsp. aristatus
Illicium difengpi
Inula helenium
Inula racemosa
Ipomoea hederacea
Isodon flexicaulis
Juniperus rigida
Laggera alata
Larix occidentalis
Lepidozia vitrea
Leptospermum scoparium
Leucocarpus perfoliatus
Ligusticum striatum
Linzia glabra
Lippia rehmannii
Lycopodium casuarinoides
Machilus japonica
Machilus thunbergii
Macleaya cordata
Malus sieboldii
Marsupella aquatica
Melissa officinalis
Mentha × piperita
Mentha aquatica
Mentha suaveolens
Micranthes stellaris
Micromeria biflora
Micromeria varia subsp. thymoides
Mulguraea tridens
Myrsine melanophloeos
Nepeta cataria
Nepeta nuda
Nepeta tenuifolia
Nicotiana undulata
Nigella damascena
Ocimum americanum
Ocimum basilicum
Ocimum campechianum
Ocimum carnosum
Ocimum gratissimum subsp. gratissimum
Ocimum tenuiflorum
Ophryosporus charua
Origanum vulgare
Oxytropis pseudoglandulosa
Pachylobus normandii
Panax ginseng
Panax notoginseng
Passiflora incarnata
Pectis brevipedunculata
Pedicularis plicata
Pelargonium endlicherianum
Pelargonium quercifolium
Perezia recurvata
Perilla frutescens
Petasites albus
Petasites hybridus subsp. hybridus
Peucedanum zenkeri
Picea koraiensis
Pimenta racemosa
Pinus monticola
Piper arboreum
Piper cernuum
Piper gaudichaudianum
Piper guineense
Piper marginatum
Piper sylvestre
Pistacia atlantica
Pittosporum viridiflorum
Platostoma africanum
Plectranthus ovatus
Pogostemon cablin
Polyscias fruticosa
Porella acutifolia
Protium heptaphyllum
Psiadia altissima
Riccia fluitans
Rogeria adenophylla
Rosmarinus officinalis
Saccogyna viticulosa
Salvia cuspidata subsp. gilliesii
Sambucus nigra
Satureja wiedemanniana
Schinus molle
Schisandra chinensis
Scrophularia buergeriana
Scutellaria baicalensis
Scutellaria lateriflora
Senecio paludaffinis
Senegalia tenuifolia
Seriphidium cinum
Seriphidium herba-alba
Solanum habrochaites
Solanum stuckertii
Solanum tuberosum
Solidago canadensis
Solidago odora
Sonchus gummifer
Stachys aegyptiaca
Stemodia maritima
Stephania longa
Stephania tetrandra
Stevia rebaudiana
Tagetes lucida
Tamarindus indica
Tanacetum vulgare
Thujopsis dolabrata
Thymus funkii
Tordylium apulum
Trifolium hybridum
Trigonella foenum-graecum
Trigonella grandiflora
Tripolium pannonicum
Tritomaria quinquedentata
Trixis inula
Uvaria calamistrata
Uvaria chamae
Vaccaria hispanica
Valeriana jatamansi
Valeriana officinalis
Varronia curassavica
Virola surinamensis
Vitex negundo
Xylopia aethiopica
Xylopia sericea
Xyris capensis var. capensis
Zanthoxylum gardneri
Zanthoxylum kauaense
Zanthoxylum zanthoxyloides
Zingiber mioga
Zingiber officinale
Zinnia elegans

Cross-Links

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PubChem 6918391
NPASS NPC105246
LOTUS LTS0225699
wikiData Q27132237