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

Details

• Internal ID: 9673834e-37d8-44c6-befa-2d5fff1c4eb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(C2C1=C)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(C2C1=C)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O
• InChI: InChI=1S/C30H48O3/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/h18,20-24,31H,2,8-17H2,1,3-7H3,(H,32,33)
• InChI Key: MTUVYABTSXSTTD-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: 7.50

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
CHEMBL221	P23219	Cyclooxygenase-1	92.91%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.73%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.35%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.22%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.17%	92.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.91%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%

Plants that contains it

• Cyclolepis genistoides

Cross-Links

• PubChem: 162897632
• LOTUS: LTS0141168
• wikiData: Q105171889