(3S,4aS,6aR,8S,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-8,10-diol

Details

• Internal ID: 2cdab5ea-7e25-48be-be5a-6d4d84ef4218
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aS,6aR,8S,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-8,10-diol
• SMILES (Canonical): CC1(C2CCC3(C(C2(C(CC1O)O)C)CCC(O3)(C)C=C)C)C
• SMILES (Isomeric): C[C@]1(CC[C@@H]2[C@@](O1)(CC[C@H]3[C@]2([C@H](C[C@@H](C3(C)C)O)O)C)C)C=C
• InChI: InChI=1S/C20H34O3/c1-7-18(4)10-8-14-19(5,23-18)11-9-13-17(2,3)15(21)12-16(22)20(13,14)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16+,18-,19+,20-/m1/s1
• InChI Key: ZBTCSVYVMYCROT-RUSOHIBLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.40

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
CHEMBL4040	P28482	MAP kinase ERK2	95.96%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.04%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.32%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.84%	92.94%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.04%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.11%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

• Chrozophora oblongifolia

Cross-Links

• PubChem: 11738797
• LOTUS: LTS0027251
• wikiData: Q105370840