2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | e61adc1d-f46c-49aa-8a42-3e5b7077ba7a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C39H62O13/c1-18-7-12-39(48-16-18)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)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3 |
| InChI Key | JPULJZKBLHBIRV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O13 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/0c1e1160-859c-11ee-bf95-5980be7829ef.jpg "2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.00% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.44% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.63% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.63% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.69% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.92% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.80% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.25% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.18% | 94.08% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.06% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.40% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.88% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.69% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.69% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.46% | 86.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.10% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 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 | 74029862 |
| LOTUS | LTS0145755 |
| wikiData | Q105133326 |