1-(4-Hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)ethanone

Details

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Internal ID 7fcd66cf-e88e-4127-914d-5089203f81c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1-(4-hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)ethanone
SMILES (Canonical) CC1CCC2(C1CC(CC2O)C(=C)C)C(=O)C
SMILES (Isomeric) CC1CCC2(C1CC(CC2O)C(=C)C)C(=O)C
InChI InChI=1S/C15H24O2/c1-9(2)12-7-13-10(3)5-6-15(13,11(4)16)14(17)8-12/h10,12-14,17H,1,5-8H2,2-4H3
InChI Key LFAYEJZQNPMJBD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(4-Hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7721 77.21%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5348 53.48%
OATP2B1 inhibitior - 0.8429 84.29%
OATP1B1 inhibitior + 0.9460 94.60%
OATP1B3 inhibitior + 0.8621 86.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior - 0.8032 80.32%
P-glycoprotein inhibitior - 0.9402 94.02%
P-glycoprotein substrate - 0.7853 78.53%
CYP3A4 substrate + 0.6015 60.15%
CYP2C9 substrate - 0.8495 84.95%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition - 0.8496 84.96%
CYP2C9 inhibition - 0.8347 83.47%
CYP2C19 inhibition - 0.7284 72.84%
CYP2D6 inhibition - 0.9622 96.22%
CYP1A2 inhibition - 0.6950 69.50%
CYP2C8 inhibition - 0.8910 89.10%
CYP inhibitory promiscuity - 0.9340 93.40%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Warning 0.4922 49.22%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.5845 58.45%
Skin irritation + 0.7236 72.36%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6586 65.86%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5837 58.37%
skin sensitisation - 0.5338 53.38%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5608 56.08%
Acute Oral Toxicity (c) III 0.5806 58.06%
Estrogen receptor binding - 0.7086 70.86%
Androgen receptor binding + 0.5782 57.82%
Thyroid receptor binding - 0.5774 57.74%
Glucocorticoid receptor binding - 0.6674 66.74%
Aromatase binding - 0.7583 75.83%
PPAR gamma - 0.7600 76.00%
Honey bee toxicity - 0.7718 77.18%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9813 98.13%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.61% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.08% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.15% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.77% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.59% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.77% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 86.45% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.66% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.11% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.59% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.03% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.19% 97.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.31% 93.04%
CHEMBL1951 P21397 Monoamine oxidase A 81.60% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.04% 85.14%

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.
Alpinia japonica

Cross-Links

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PubChem 162908020
LOTUS LTS0269365
wikiData Q105150931