8-(3-hydroxy-3-methylpent-4-enyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol

Details

• Internal ID: 07e6dbd8-364d-4e02-aa05-a15e0fa4dc86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-(3-hydroxy-3-methylpent-4-enyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
• SMILES (Canonical): CC1(CC(CC2(C1CCC(=C)C2CCC(C)(C=C)O)C)O)C
• SMILES (Isomeric): CC1(CC(CC2(C1CCC(=C)C2CCC(C)(C=C)O)C)O)C
• InChI: InChI=1S/C20H34O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3
• InChI Key: JGBAOJFZQJIUKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.10%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	96.33%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.35%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.73%	90.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.48%	100.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.23%	81.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.22%	96.43%
CHEMBL2581	P07339	Cathepsin D	81.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.32%	96.09%

Plants that contains it

• Aglaia cucullata
• Aster spathulifolius

Cross-Links

• PubChem: 163092935
• LOTUS: LTS0122770
• wikiData: Q105127172