(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(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]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | eb8d6a84-9c21-4f1f-97ee-2428da32c617 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(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]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)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)C)O)O)O[C@@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3/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 | DRHJMJVSLJEJHE-CEAOXAGGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O12 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(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]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cebca150-8737-11ee-a270-a5da0d416b77.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(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]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 98.03% | 97.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.46% | 91.49% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.59% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.26% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.76% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.32% | 97.86% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.22% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.87% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.39% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.37% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.61% | 98.99% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.23% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.18% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.10% | 96.77% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.83% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.56% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.71% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.19% | 98.10% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.01% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.56% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.53% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.34% | 95.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.52% | 94.78% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.47% | 92.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.37% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.24% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.17% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
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 | 162853527 |
| LOTUS | LTS0234270 |
| wikiData | Q104987415 |