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

Details

• Internal ID: 5ec7a7c6-3148-4c68-8e61-082a5454eb85
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
• IUPAC Name: ethyl (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES (Canonical): CCOC(=O)C(CC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)O
• SMILES (Isomeric): CCOC(=O)[C@@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)O
• InChI: InChI=1S/C26H44O6/c1-5-32-24(31)21(29)10-14(2)17-6-7-18-23-19(13-22(30)26(17,18)4)25(3)9-8-16(27)11-15(25)12-20(23)28/h14-23,27-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21-,22+,23+,25+,26-/m1/s1
• InChI Key: HGHSHBQNEWNFIX-MCDBBPGQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₆
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.31378912 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	97.45%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	95.97%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.95%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.04%	96.95%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.27%	89.05%
CHEMBL1871	P10275	Androgen Receptor	87.94%	96.43%
CHEMBL220	P22303	Acetylcholinesterase	87.71%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.49%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.19%	96.47%
CHEMBL2664	P23526	Adenosylhomocysteinase	86.83%	86.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.69%	96.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.52%	97.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.29%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.64%	100.00%
CHEMBL236	P41143	Delta opioid receptor	84.48%	99.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.36%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.35%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.54%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	81.91%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.86%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.54%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.44%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.43%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.28%	90.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.01%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	80.92%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.91%	94.33%
CHEMBL268	P43235	Cathepsin K	80.81%	96.85%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.51%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.22%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162882585
• LOTUS: LTS0234933
• wikiData: Q105027752