(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 79a440e9-7454-4076-a20e-f2c34f83b16b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C44H71NO15/c1-19-8-13-44(45-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(53)34(51)31(48)21(3)55-40)37(33(50)29(17-46)57-41)58-39-35(52)32(49)27(47)18-54-39/h6,19-21,23-41,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1
• InChI Key: CQRUYUGBBOLYTD-QBHYPGBSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₁NO₁₅
• Molecular Weight: 854.00 g/mol
• Exact Mass: 853.48237056 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.20

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.59%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.57%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.61%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.58%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.36%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.16%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.39%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.31%	86.33%
CHEMBL1914	P06276	Butyrylcholinesterase	86.82%	95.00%
CHEMBL2581	P07339	Cathepsin D	86.51%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.29%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.05%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.03%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.89%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.74%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	84.08%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.76%	95.50%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.49%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.27%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.76%	95.83%
CHEMBL4208	P20618	Proteasome component C5	80.62%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.48%	100.00%

Plants that contains it

• Solanum anguivi
• Solanum lasiocarpum

Cross-Links

• PubChem: 101678904
• LOTUS: LTS0254549
• wikiData: Q104968210