(1R,2R,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-2-acetyl-1-(carboxymethyl)-7,10-dihydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

Details

• Internal ID: d85b28d3-e435-457a-a6b6-81e02a6fe6fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
• IUPAC Name: (1R,2R,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-2-acetyl-1-(carboxymethyl)-7,10-dihydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
• SMILES (Canonical): CC1CC(C2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(=O)C)C)C2C1(C)O)C)C(=O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CC(=O)O)C(=O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O)O
• InChI: InChI=1S/C28H42O7/c1-15-13-20(30)28(23(33)34)12-11-25(4)18(22(28)27(15,6)35)7-8-19-24(3,14-21(31)32)17(16(2)29)9-10-26(19,25)5/h7,15,17,19-20,22,30,35H,8-14H2,1-6H3,(H,31,32)(H,33,34)/t15-,17+,19-,20+,22-,24+,25-,26-,27-,28-/m1/s1
• InChI Key: ODUGZVUJDQKEQS-NOHCGYPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₇
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.29305367 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 3.20

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	98.02%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.65%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.56%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.38%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.83%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.04%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.63%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL5028	O14672	ADAM10	81.07%	97.50%
CHEMBL1871	P10275	Androgen Receptor	80.02%	96.43%

Plants that contains it

• Diospyros decandra

Cross-Links

• PubChem: 11569424
• LOTUS: LTS0220445
• wikiData: Q105190046