Humulen-(v1)

Details

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Internal ID 76b60561-0e71-4244-ad1a-edf6800ad173
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (3Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene
SMILES (Canonical) CC1=CCC2C(CC2(C)C)C(=C)CCC1
SMILES (Isomeric) C/C/1=C/CC2C(CC2(C)C)C(=C)CCC1
InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8-
InChI Key NSMRKFBAPAOVQL-FLIBITNWSA-N
Popularity 5 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 4.40
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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CHEBI:88638
NSMRKFBAPAOVQL-FLIBITNWSA-N
(3Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene
Q27160524
4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene #
1R,3Z,9s-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene
(1R),(3Z),(9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene

2D Structure

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2D Structure of Humulen-(v1)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9881 98.81%
Caco-2 + 0.9384 93.84%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.6916 69.16%
OATP2B1 inhibitior - 0.8476 84.76%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8796 87.96%
P-glycoprotein inhibitior - 0.9253 92.53%
P-glycoprotein substrate - 0.9089 90.89%
CYP3A4 substrate + 0.5315 53.15%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.7441 74.41%
CYP3A4 inhibition - 0.8665 86.65%
CYP2C9 inhibition - 0.6249 62.49%
CYP2C19 inhibition - 0.5957 59.57%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.6695 66.95%
CYP2C8 inhibition - 0.7349 73.49%
CYP inhibitory promiscuity - 0.8433 84.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Warning 0.4768 47.68%
Eye corrosion - 0.8380 83.80%
Eye irritation + 0.8366 83.66%
Skin irritation + 0.6323 63.23%
Skin corrosion - 0.9744 97.44%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7030 70.30%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.8238 82.38%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5832 58.32%
Acute Oral Toxicity (c) III 0.8200 82.00%
Estrogen receptor binding - 0.9136 91.36%
Androgen receptor binding - 0.6370 63.70%
Thyroid receptor binding - 0.7994 79.94%
Glucocorticoid receptor binding - 0.6332 63.32%
Aromatase binding - 0.7553 75.53%
PPAR gamma - 0.8135 81.35%
Honey bee toxicity - 0.8693 86.93%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9973 99.73%

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 95.98% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.68% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.60% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.29% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.27% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.78% 93.40%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.68% 86.00%

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.
Panax ginseng

Cross-Links

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PubChem 5362885
LOTUS LTS0003681
wikiData Q27160524