(3R,4aS,6aS,10aR,10bS)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one

Details

• Internal ID: 1d9df0ff-22f5-4476-a699-fa7ca65311ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4aS,6aS,10aR,10bS)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
• InChI: InChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15+,18-,19+,20+/m1/s1
• InChI Key: VGHBPRLIBBSXGG-LEEVSCAKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.16%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.64%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.75%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 15213871
• LOTUS: LTS0069112
• wikiData: Q105285806