10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

Details

• Internal ID: 2446013b-b5b2-43b0-baa6-694608c1f994
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
• SMILES (Canonical): CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O
• SMILES (Isomeric): CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O
• InChI: InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)
• InChI Key: PSVZSZBQAZPKNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.60

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
CHEMBL221	P23219	Cyclooxygenase-1	93.26%	90.17%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.46%	93.00%
CHEMBL5028	O14672	ADAM10	80.74%	97.50%

Plants that contains it

• Hippophae rhamnoides
• Isodon rugosus
• Tripterygium wilfordii

Cross-Links

• PubChem: 124222330
• LOTUS: LTS0135306
• wikiData: Q105214432