[(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-17-[(2S,3R)-3-(pyridine-3-carbonyloxy)-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate

Details

• Internal ID: 99117b4b-0715-4df4-aaa1-9fd985d54061
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: [(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-17-[(2S,3R)-3-(pyridine-3-carbonyloxy)-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C5=CN=CC=C5)C)C(CC6(C(O6)(C)C)C)OC(=O)C7=CN=CC=C7
• 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)OC(=O)C5=CN=CC=C5)C)[C@@H](C[C@]6(C(O6)(C)C)C)OC(=O)C7=CN=CC=C7
• InChI: InChI=1S/C40H48N2O6/c1-24(33(21-40(6)37(2,3)48-40)47-36(45)26-10-8-18-42-23-26)29-11-12-30-34-31(14-16-39(29,30)5)38(4)15-13-28(43)19-27(38)20-32(34)46-35(44)25-9-7-17-41-22-25/h7-10,13,15,17-19,22-24,29-34H,11-12,14,16,20-21H2,1-6H3/t24-,29+,30-,31-,32+,33+,34-,38-,39+,40-/m0/s1
• InChI Key: OBLJWSXLUWIEPP-HVXSYMDYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₈N₂O₆
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.35123726 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 7.20

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
CHEMBL2996	Q05655	Protein kinase C delta	97.52%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.71%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.93%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.31%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	94.68%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.35%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.35%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.46%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.81%	81.11%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.10%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.04%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.36%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.78%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.39%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.01%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.26%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.17%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.99%	85.31%
CHEMBL3524	P56524	Histone deacetylase 4	82.84%	92.97%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.55%	93.04%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.88%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.77%	99.17%
CHEMBL5028	O14672	ADAM10	81.63%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.24%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.57%	95.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.22%	96.67%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 102402211
• LOTUS: LTS0200652
• wikiData: Q105189052