4-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Details

• Internal ID: fdf7a013-4f05-49d1-9edd-76f3fb2bbc9c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
• IUPAC Name: 4-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES (Canonical): CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
• SMILES (Isomeric): CC(CCC(=O)O)C1CCC2C1(CCC3C2C[C@@H](C4C3(CC[C@H](C4)O)C)O)C
• InChI: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16?,17?,18?,19?,20?,21+,23?,24?/m1/s1
• InChI Key: DGABKXLVXPYZII-KMDKROMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.60 g/mol
• Exact Mass: 392.29265975 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.90

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1947	P10828	Thyroid hormone receptor beta-1	35.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.02%	90.17%
CHEMBL237	P41145	Kappa opioid receptor	92.72%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.61%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.74%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.39%	94.45%
CHEMBL238	Q01959	Dopamine transporter	90.36%	95.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.50%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.76%	96.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.03%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.58%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.91%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	85.64%	91.19%
CHEMBL236	P41143	Delta opioid receptor	84.85%	99.35%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.72%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.56%	90.71%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.49%	98.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.19%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.09%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.51%	89.05%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.95%	96.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.77%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.70%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.63%	91.11%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 6747
• LOTUS: LTS0068150
• wikiData: Q104978486