Wym3TH44BC

Details

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Internal ID 0aba2eb1-2362-4c8e-a593-93f284e845de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2R)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane
SMILES (Canonical) CC(=C1CCC(C(C1)C(=C)C)(C)C=C)C
SMILES (Isomeric) CC(=C1CC[C@]([C@H](C1)C(=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/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m1/s1
InChI Key BQSLMQNYHVFRDT-CABCVRRESA-N
Popularity 190 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 5.40
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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(-)-gamma-Elemene
gamma-Elemene, (-)-
UNII-WYM3TH44BC
29873-99-2
o-Menth-8-ene, 4-isopropylidene-1-vinyl-, (-)-
(1R,2R)-1-Ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)cyclohexane
Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-, (1R,2R)-
Cyclohexane, 1-ethenyl-1-methyl-2-(1-methylethenyl)-4-(1-methylethylidene)-, (1R-trans)-
.gamma.-Elemene
(-)-.gamma.-Elemene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Wym3TH44BC

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 + 0.6742 67.42%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.6654 66.54%
OATP2B1 inhibitior - 0.8509 85.09%
OATP1B1 inhibitior + 0.9064 90.64%
OATP1B3 inhibitior - 0.3499 34.99%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8678 86.78%
P-glycoprotein inhibitior - 0.9379 93.79%
P-glycoprotein substrate - 0.8954 89.54%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7640 76.40%
CYP3A4 inhibition - 0.8852 88.52%
CYP2C9 inhibition - 0.8524 85.24%
CYP2C19 inhibition - 0.8295 82.95%
CYP2D6 inhibition - 0.9526 95.26%
CYP1A2 inhibition - 0.8389 83.89%
CYP2C8 inhibition - 0.9020 90.20%
CYP inhibitory promiscuity - 0.7227 72.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Warning 0.5087 50.87%
Eye corrosion - 0.7931 79.31%
Eye irritation + 0.8911 89.11%
Skin irritation + 0.6214 62.14%
Skin corrosion - 0.9903 99.03%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6877 68.77%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation + 0.8895 88.95%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.5448 54.48%
Acute Oral Toxicity (c) III 0.7683 76.83%
Estrogen receptor binding - 0.9330 93.30%
Androgen receptor binding - 0.5880 58.80%
Thyroid receptor binding - 0.7897 78.97%
Glucocorticoid receptor binding - 0.7675 76.75%
Aromatase binding - 0.7749 77.49%
PPAR gamma - 0.6819 68.19%
Honey bee toxicity - 0.8334 83.34%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.6400 64.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 98.60% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.10% 97.05%
CHEMBL233 P35372 Mu opioid receptor 81.88% 97.93%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.86% 91.67%
CHEMBL2581 P07339 Cathepsin D 80.50% 98.95%

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.
Piper obliquum
Valeriana officinalis

Cross-Links

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PubChem 12309452
NPASS NPC109167
LOTUS LTS0126030
wikiData Q76422757