N-[(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide

Details

• Internal ID: 321fe236-b08b-435a-866f-a787af78dca2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: N-[(2R,6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide
• SMILES (Canonical): CCCC(=O)NCC(C)CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C)O
• SMILES (Isomeric): CCCC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C)O
• InChI: InChI=1S/C48H81NO17/c1-7-8-34(54)49-19-22(2)9-12-30(51)23(3)35-31(52)18-29-27-11-10-25-17-26(13-15-47(25,5)28(27)14-16-48(29,35)6)63-45-41(60)39(58)42(33(20-50)64-45)65-46-43(38(57)36(55)24(4)62-46)66-44-40(59)37(56)32(53)21-61-44/h22-29,31-33,35-46,50,52-53,55-60H,7-21H2,1-6H3,(H,49,54)/t22-,23-,24+,25+,26+,27-,28+,29+,31-,32-,33-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+/m1/s1
• InChI Key: ZHQCXRFCPPZKIJ-IHCVGGSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₁NO₁₇
• Molecular Weight: 944.20 g/mol
• Exact Mass: 943.55045012 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.69%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.56%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	97.15%	95.58%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.63%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.50%	96.77%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.42%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.17%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.82%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	92.17%	95.93%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	91.95%	97.50%
CHEMBL202	P00374	Dihydrofolate reductase	91.89%	89.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	91.13%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	91.13%	91.19%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.67%	95.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.25%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.43%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	89.01%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	88.52%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.49%	82.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.64%	99.23%
CHEMBL233	P35372	Mu opioid receptor	87.50%	97.93%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	87.08%	99.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.12%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.48%	96.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.36%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.19%	92.86%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.90%	96.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.89%	98.46%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.48%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.18%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.14%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.03%	93.10%
CHEMBL2996	Q05655	Protein kinase C delta	83.57%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	83.56%	98.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.03%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.87%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.82%	96.28%
CHEMBL5028	O14672	ADAM10	82.64%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.37%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.10%	92.62%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.05%	96.25%
CHEMBL204	P00734	Thrombin	81.98%	96.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.81%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.79%	85.31%

Plants that contains it

• Solanum abutiloides

Cross-Links

• PubChem: 163190339
• LOTUS: LTS0081728
• wikiData: Q105375933