10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Details

• Internal ID: bdc878bf-98b7-48d9-8cbf-37a6c04d4959
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 10,13-dimethyl-17-[1-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)-1-oxopropan-2-yl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
• SMILES (Isomeric): CC1CC(=NC1)C(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
• InChI: InChI=1S/C33H51NO8/c1-16-11-24(34-14-16)27(37)17(2)20-5-6-21-19-13-25(36)23-12-18(7-9-33(23,4)22(19)8-10-32(20,21)3)41-31-30(40)29(39)28(38)26(15-35)42-31/h16-23,26,28-31,35,38-40H,5-15H2,1-4H3
• InChI Key: KSPOXENNDYMUIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₁NO₈
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.36146759 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 2.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.46%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	91.97%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.67%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.28%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.25%	90.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.05%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.94%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.88%	85.31%
CHEMBL226	P30542	Adenosine A1 receptor	85.32%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	85.13%	97.79%
CHEMBL5255	O00206	Toll-like receptor 4	84.95%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.92%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.53%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.34%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.16%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.85%	96.77%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.68%	98.46%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.63%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.09%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.02%	100.00%

Plants that contains it

• Fritillaria persica

Cross-Links

• PubChem: 162977533
• LOTUS: LTS0202483
• wikiData: Q105145536