11-Oxomanoyl oxide

Details

• Internal ID: 1252df3a-30dd-4d30-a842-25760218ac88
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
• SMILES (Canonical): CC1(CCCC2(C1CCC3(C2C(=O)CC(O3)(C)C=C)C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC3(C2C(=O)CC(O3)(C)C=C)C)C)C
• InChI: InChI=1S/C20H32O2/c1-7-18(4)13-14(21)16-19(5)11-8-10-17(2,3)15(19)9-12-20(16,6)22-18/h7,15-16H,1,8-13H2,2-6H3
• InChI Key: ZKHYAMNFKKHLJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70

Synonyms

• ZKHYAMNFKKHLJM-UHFFFAOYSA-N

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	94.93%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.59%	95.56%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	85.66%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	85.60%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.79%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.58%	99.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.84%	93.00%

Plants that contains it

• Cyperus erectus
• Plectranthus barbatus

Cross-Links

• PubChem: 14219445
• LOTUS: LTS0070624
• wikiData: Q104375722