[1-Acetyloxy-10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate

Details

• Internal ID: 8736cc25-deb3-4d54-bbe9-76fda42bbea7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: [1-acetyloxy-10,13-dimethyl-3-oxo-17-[3-(pyridine-3-carbonyloxy)-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)OC(=O)C5=CN=CC=C5)C)C(CC6(C(O6)(C)C)C)OC(=O)C7=CN=CC=C7
• SMILES (Isomeric): CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)OC(=O)C5=CN=CC=C5)C)C(CC6(C(O6)(C)C)C)OC(=O)C7=CN=CC=C7
• InChI: InChI=1S/C42H52N2O8/c1-24(34(21-41(6)39(3,4)52-41)51-38(48)27-11-9-17-44-23-27)30-12-13-31-36-32(14-15-40(30,31)5)42(7)28(18-29(46)20-35(42)49-25(2)45)19-33(36)50-37(47)26-10-8-16-43-22-26/h8-11,16-18,22-24,30-36H,12-15,19-21H2,1-7H3
• InChI Key: DGZGUWBOEUGRGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₂O₈
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.37236662 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 6.50

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	97.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.62%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.00%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	95.79%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	92.80%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.12%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.49%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.39%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.07%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.58%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.41%	95.93%
CHEMBL2535	P11166	Glucose transporter	86.56%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.60%	93.04%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.77%	98.75%
CHEMBL5028	O14672	ADAM10	84.06%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.69%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.61%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.38%	83.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.37%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.81%	91.07%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.31%	96.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.90%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	80.66%	97.05%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 163044565
• LOTUS: LTS0230036
• wikiData: Q104979669