(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13R,16S,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 94e9745f-c1b4-4cf9-861f-88ee09141e80 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13R,16S,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C(CCC4(C3CC5C4C(=C(O5)CCC(C)COC6C(C(C(C(O6)CO)O)O)O)C)C)C7(C2CC(CC7)O)C)O)OC8C(C(C(CO8)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]3[C@H](CC[C@]4([C@H]3C[C@H]5[C@@H]4C(=C(O5)CC[C@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]7([C@@H]2C[C@H](CC7)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O |
| InChI | InChI=1S/C44H72O17/c1-18(16-55-40-37(53)35(51)34(50)30(15-45)60-40)6-7-27-19(2)31-29(58-27)14-24-22-13-28(25-12-21(46)8-10-43(25,4)23(22)9-11-44(24,31)5)59-42-38(54)39(32(48)20(3)57-42)61-41-36(52)33(49)26(47)17-56-41/h18,20-26,28-42,45-54H,6-17H2,1-5H3/t18-,20+,21-,22+,23-,24-,25+,26+,28-,29-,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-/m0/s1 |
| InChI Key | XWJMDDSYQJISEQ-DYASFAPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H72O17 |
| Molecular Weight | 873.00 g/mol |
| Exact Mass | 872.47695082 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13R,16S,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cdd181f0-8418-11ee-aa0f-5dfbc4ebba4f.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13R,16S,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.15% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.39% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.47% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.13% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.60% | 94.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.95% | 92.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.91% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.63% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.29% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.36% | 96.37% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.31% | 97.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.84% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.81% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.84% | 95.58% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.67% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.50% | 90.71% |
| CHEMBL204 | P00734 | Thrombin | 82.38% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.02% | 98.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.55% | 95.83% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.46% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.26% | 98.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.07% | 97.93% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.67% | 97.86% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
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.
| Solanum torvum |
| PubChem | 163028193 |
| LOTUS | LTS0229061 |
| wikiData | Q105343437 |