beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-26-(beta-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
| Internal ID | 34519e71-764b-42b1-89fe-3ad5ebf48a83 |
| 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)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4CCC5C(C4(CC3O)C)CCC6(C5CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CC[C@]6([C@H]5C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C45H74O18/c1-18(17-57-41-38(55)36(53)33(50)29(15-46)61-41)6-9-26-19(2)31-28(59-26)13-24-22-8-7-21-12-27(25(48)14-45(21,5)23(22)10-11-44(24,31)4)60-43-40(37(54)34(51)30(16-47)62-43)63-42-39(56)35(52)32(49)20(3)58-42/h18,20-25,27-43,46-56H,6-17H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1 |
| InChI Key | TUOFCGLGPSOPQN-NVVUTIDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O18 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 0.50 |
| 259810-65-6 |
| beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25S)-26-(beta-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.72% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.72% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.27% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.22% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.31% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.36% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.95% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.19% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.06% | 93.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.79% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.78% | 97.79% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.77% | 98.10% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.47% | 97.36% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.41% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.67% | 91.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.73% | 96.47% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.63% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.30% | 93.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.50% | 95.83% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.24% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.13% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.45% | 97.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.11% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.94% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Allium tuberosum |
| PubChem | 101006658 |
| LOTUS | LTS0163645 |
| wikiData | Q105264896 |