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

Details

• Internal ID: 2efaa906-a0cb-41ab-9b2c-5f40f3a2162e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)O)O)O)O)O)O)O)C)C)C)OC1
• 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[C@H]6[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)CO[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H74O17/c1-19-8-13-45(57-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(54)36(51)33(48)29(61-42)18-56-41-38(53)35(50)32(47)28(60-41)17-55-40-37(52)34(49)31(46)21(3)58-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45+/m0/s1
• InChI Key: SOLLLKXKOBZXOZ-JRUHDRENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₇
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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	98.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.67%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.17%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.04%	97.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.49%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.88%	100.00%
CHEMBL233	P35372	Mu opioid receptor	89.41%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	89.40%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	88.77%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.37%	92.86%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.18%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.01%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.47%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.47%	95.50%
CHEMBL5957	P21589	5'-nucleotidase	86.20%	97.78%
CHEMBL5255	O00206	Toll-like receptor 4	86.03%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.24%	94.45%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.80%	97.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.66%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.43%	96.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.26%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	84.12%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.86%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.86%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.80%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.82%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.36%	91.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.06%	93.04%

Plants that contains it

• Asparagus racemosus

Cross-Links

• PubChem: 162939555
• LOTUS: LTS0079083
• wikiData: Q105257039