(4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 11dea14e-a3f9-46f4-b93e-f9dbc107d949
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C29H44O4/c1-17-9-14-29(24(32)33)19(15-17)18-7-8-21-26(4)12-11-22(30)25(2,3)20(26)10-13-27(21,5)28(18,6)16-23(29)31/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20-,21+,22-,23-,26-,27+,28+,29+/m0/s1
• InChI Key: ZACYARXXVLYUTK-AZMJEEGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₄
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.32395988 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.90%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.58%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.71%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.63%	91.19%
CHEMBL5028	O14672	ADAM10	82.94%	97.50%
CHEMBL2581	P07339	Cathepsin D	80.98%	98.95%

Plants that contains it

• Hebanthe eriantha

Cross-Links

• PubChem: 46211310
• LOTUS: LTS0053786
• wikiData: Q105369772