1-[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: b723bcb9-89de-44b8-b84c-ae37a4e09149
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4C(CC=C3C2)C5(CCC(C5(C(C4O)O)C)C(=O)C)O)C)OC)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5([C@@H]([C@H]4O)O)C)C(=O)C)O)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC
• InChI: InChI=1S/C48H78O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h10,21-23,25-45,49,51-57H,11-19H2,1-9H3/t21-,22-,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,43-,44+,45+,46+,47+,48+/m1/s1
• InChI Key: VQYKTYLGTBPBEW-KXGANAKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₀
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.50864487 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: -0.80

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	98.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.52%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.83%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.82%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.29%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.13%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.85%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.29%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.75%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.49%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.95%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.64%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.50%	94.33%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.20%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.93%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.76%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.44%	91.24%

Plants that contains it

• Hoya carnosa

Cross-Links

• PubChem: 10629764
• LOTUS: LTS0087955
• wikiData: Q105291608