(1R,2S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

Details

• Internal ID: 8ee27074-584e-4366-8db9-a44a6568cb0f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
• InChI: InChI=1S/C30H48O4/c1-18-9-14-29(17-31)15-16-30(25(33)34)20(24(29)19(18)2)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
• InChI Key: ZPQXKOBCEAFCCW-DJVXJGASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.98%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL5028	O14672	ADAM10	82.31%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.67%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.52%	97.25%

Plants that contains it

• Hancea hookeriana

Cross-Links

• PubChem: 163034435
• LOTUS: LTS0216968
• wikiData: Q105381130