[(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-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: 1653a6b1-6d79-48ea-b5f4-07339c4f1258
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: [(2R,3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-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)OC(=O)C)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)OC(=O)C)C)[C@@H](C[C@]5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6
• InChI: InChI=1S/C36H47NO6/c1-21(30(19-36(7)33(3,4)43-36)42-32(40)23-9-8-16-37-20-23)26-10-11-27-31-28(13-15-35(26,27)6)34(5)14-12-25(39)17-24(34)18-29(31)41-22(2)38/h8-9,12,14,16-17,20-21,26-31H,10-11,13,15,18-19H2,1-7H3/t21-,26+,27-,28-,29+,30+,31-,34-,35+,36-/m0/s1
• InChI Key: GZVZOUGSJKYDIN-UMWSAVCDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₇NO₆
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.34033822 g/mol
• Topological Polar Surface Area (TPSA): 95.10 Ų
• XlogP: 6.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	96.14%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.39%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	93.37%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.25%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.57%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	92.39%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.70%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.19%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.97%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.83%	85.30%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.52%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL3524	P56524	Histone deacetylase 4	84.35%	92.97%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.79%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.30%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.12%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.25%	95.89%
CHEMBL5028	O14672	ADAM10	81.98%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.20%	91.07%
CHEMBL255	P29275	Adenosine A2b receptor	80.03%	98.59%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 101427410
• LOTUS: LTS0202575
• wikiData: Q105024673