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

Details

• Internal ID: 5dcba81c-415c-42f6-a80e-7aee95a83b0f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R,4S,5'R,6R,7S,8S,9S,12R,13S,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-2-yl]methoxy]oxan-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)COC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-37(53)34(50)32(48)29(59-42)18-55-40-38(54)35(51)39(22(4)57-40)60-41-36(52)33(49)31(47)21(3)56-41/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24-,25+,26-,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45-/m1/s1
• InChI Key: BLRFKPWRSOZROE-WMYSIHBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₅
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.49802062 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 1.10

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	99.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.79%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.03%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.98%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.01%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.58%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.11%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.62%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.51%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.02%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.81%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.34%	95.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.43%	93.04%
CHEMBL2581	P07339	Cathepsin D	82.91%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.43%	92.94%
CHEMBL1871	P10275	Androgen Receptor	81.94%	96.43%
CHEMBL4208	P20618	Proteasome component C5	81.20%	90.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.59%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.56%	97.50%
CHEMBL5957	P21589	5'-nucleotidase	80.14%	97.78%

Plants that contains it

• Solanum laxum

Cross-Links

• PubChem: 162939341
• LOTUS: LTS0261141
• wikiData: Q104938110