2-(hydroxymethyl)-6-[[17-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | fb865bf6-9f69-4e0a-837d-da5aaa8d8070 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[[17-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H55NO7/c1-18-5-10-26(34-16-18)33(4,39)25-9-8-22-21-7-6-19-15-20(11-13-31(19,2)23(21)12-14-32(22,25)3)40-30-29(38)28(37)27(36)24(17-35)41-30/h6,18,20-30,34-39H,5,7-17H2,1-4H3 |
| InChI Key | RJBTVSPVEZZAHJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H55NO7 |
| Molecular Weight | 577.80 g/mol |
| Exact Mass | 577.39785309 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 2-(hydroxymethyl)-6-[[17-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7a0ac4a0-856c-11ee-a2b5-bf3b28733fe1.jpg "2D Structure of 2-(hydroxymethyl)-6-[[17-[1-hydroxy-1-(5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.68% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.12% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.06% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.95% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.74% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.56% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.28% | 98.10% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.19% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.26% | 97.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.44% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.37% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.31% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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.
| Veratrum taliense |
| PubChem | 162883150 |
| LOTUS | LTS0085398 |
| wikiData | Q105237346 |