[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] pyridine-3-carboxylate

Details

• Internal ID: 2a327601-7843-405d-ba7e-bdd5bc2500d9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
• IUPAC Name: [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)C)[C@@H](C[C@]5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
• InChI: InChI=1S/C34H45NO5/c1-20(28(18-34(6)31(2,3)40-34)39-30(38)21-8-7-15-35-19-21)24-9-10-25-29-26(12-14-33(24,25)5)32(4)13-11-23(36)16-22(32)17-27(29)37/h7-8,11,13,15-16,19-20,24-29,37H,9-10,12,14,17-18H2,1-6H3/t20-,24+,25-,26-,27+,28+,29-,32-,33+,34-/m0/s1
• InChI Key: MDUKOTUMOLLGQF-XPCGKLLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₅NO₅
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32977354 g/mol
• Topological Polar Surface Area (TPSA): 89.00 Ų
• XlogP: 6.00

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	96.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.37%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	94.91%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.78%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	94.11%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.28%	85.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.72%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.80%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.75%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.91%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.68%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.21%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.61%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.23%	97.25%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.57%	81.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.43%	85.30%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.36%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.70%	95.71%
CHEMBL2535	P11166	Glucose transporter	82.18%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.02%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.89%	98.75%
CHEMBL5028	O14672	ADAM10	80.36%	97.50%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 162887763
• LOTUS: LTS0064412
• wikiData: Q105161961