10-Hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 89f8d7d0-6bf4-4a90-a617-88aa6b466376
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C(=O)O)C)C)(C)C)O)C
• SMILES (Isomeric): CC1C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C(=O)O)C)C)(C)C)O)C
• InChI: InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,19,21-24,31H,1,9-17H2,2-7H3,(H,32,33)
• InChI Key: RSYAFUAKPCXDDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.84%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.29%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.77%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.22%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.79%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.11%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%

Plants that contains it

• Rosmarinus officinalis

Cross-Links

• PubChem: 11568718
• LOTUS: LTS0249194
• wikiData: Q105244948