[(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (3R)-3-hydroxybutanoate

Details

• Internal ID: 6dcfa414-9277-4c35-9304-161df357d89e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
• IUPAC Name: [(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (3R)-3-hydroxybutanoate
• SMILES (Canonical): CC(CC(=O)OC(CCC(C)(C)O)C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
• SMILES (Isomeric): C[C@H](CC(=O)O[C@H](CCC(C)(C)O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
• InChI: InChI=1S/C31H50O9/c1-17(32)13-26(36)40-25(9-10-27(2,3)37)30(6,38)24-8-12-31(39)19-14-21(33)20-15-22(34)23(35)16-28(20,4)18(19)7-11-29(24,31)5/h14,17-18,20,22-25,32,34-35,37-39H,7-13,15-16H2,1-6H3/t17-,18+,20+,22-,23+,24+,25-,28-,29-,30-,31-/m1/s1
• InChI Key: FCKMDUFNBYPSNI-RTYUKWHMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₉
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.34548317 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 0.70

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	99.62%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.00%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.64%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.26%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	94.08%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.46%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.18%	96.61%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.04%	85.31%
CHEMBL4040	P28482	MAP kinase ERK2	90.91%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.02%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.31%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.76%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.85%	97.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.81%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.18%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.91%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.78%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.73%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.70%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.78%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.75%	94.00%
CHEMBL1871	P10275	Androgen Receptor	81.31%	96.43%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.00%	94.23%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.43%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.41%	95.71%

Plants that contains it

• Penstemon venustus

Cross-Links

• PubChem: 162901339
• LOTUS: LTS0085014
• wikiData: Q104993190