(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-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]oxane-3,4,5-triol

Details

• Internal ID: a70f2605-52a3-44d5-b9e9-4056156afeaf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-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]oxane-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)CO)O)O)O)O)O)O)C)O)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]4C[C@@H]([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)O)O)O)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-17-5-10-39(49-15-17)18(2)28-25(53-39)13-22-20-12-24(41)23-11-19(6-8-37(23,3)21(20)7-9-38(22,28)4)50-36-34(47)32(45)30(43)27(52-36)16-48-35-33(46)31(44)29(42)26(14-40)51-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37+,38-,39+/m0/s1
• InChI Key: GARIYKJPRDSJFN-UBXCSCSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 1.40

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	98.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.76%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.70%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.36%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.42%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.91%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.56%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.87%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.82%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.42%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.86%	96.95%
CHEMBL237	P41145	Kappa opioid receptor	89.73%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	86.86%	92.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.50%	97.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.15%	86.92%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.34%	92.32%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.39%	97.86%
CHEMBL206	P03372	Estrogen receptor alpha	84.20%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL233	P35372	Mu opioid receptor	83.47%	97.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.22%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.41%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.18%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.16%	91.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.05%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.82%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.59%	97.50%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 25208939
• LOTUS: LTS0126356
• wikiData: Q105005597