2-[5-Hydroxy-6-(hydroxymethyl)-2-(6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 43577f9f-6da3-4101-9d6f-de278b9743bb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[5-hydroxy-6-(hydroxymethyl)-2-(6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O |
| InChI | InChI=1S/C44H70O17/c1-18-8-13-44(61-38(18)53)19(2)29-27(60-44)15-25-23-7-6-21-14-22(9-11-42(21,4)24(23)10-12-43(25,29)5)56-41-37(59-40-35(52)33(50)30(47)20(3)55-40)36(32(49)28(16-45)57-41)58-39-34(51)31(48)26(46)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3 |
| InChI Key | GREXOESHYXPSMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O17 |
| Molecular Weight | 871.00 g/mol |
| Exact Mass | 870.46130076 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-2-(6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5f6c45e0-85af-11ee-9df4-892c74829942.jpg "2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-2-(6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.13% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.48% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.28% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.23% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.39% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.96% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.53% | 92.94% |
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 anguivi |
| PubChem | 85254827 |
| LOTUS | LTS0062492 |
| wikiData | Q105015845 |