beta-D-Glucopyranoside, (3beta,5beta,25R)-spirostan-3-yl 4-O-beta-D-glucopyranosyl-

Details

• Internal ID: 1738021c-5a50-48e9-85a5-25c8ba894a5b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,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-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1
• InChI Key: GUSVHVVOABZHAH-ZREXOAHZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₃
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.43469209 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 2.80

Synonyms

• DTXSID601152474
• beta-D-Glucopyranoside, (3beta,5beta,25R)-spirostan-3-yl 4-O-beta-D-glucopyranosyl-
• 156590-35-1

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	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.82%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.53%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.07%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.61%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.93%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.64%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.81%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.09%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	88.06%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.94%	97.86%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.51%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	85.41%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.29%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.90%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.75%	95.58%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.22%	97.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.93%	97.29%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.83%	96.77%
CHEMBL206	P03372	Estrogen receptor alpha	82.76%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.67%	93.10%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.66%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.47%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.17%	95.36%

Plants that contains it

• Agave utahensis

Cross-Links

• PubChem: 46883013
• LOTUS: LTS0126415
• wikiData: Q105020490