[3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate
| Internal ID | a51da459-7eec-463d-9e7d-857846008d32 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [3-(1-acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6 |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C(CC5(C(O5)(C)C)C)OC(=O)C6=CN=CC=C6 |
| InChI | InChI=1S/C36H49NO7/c1-20(29(18-35(6)33(3,4)44-35)43-32(41)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-34(25,26)5)36(7)23(16-28(31)40)15-24(39)17-30(36)42-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3 |
| InChI Key | AFDRIUQNKOGLSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H49NO7 |
| Molecular Weight | 607.80 g/mol |
| Exact Mass | 607.35090290 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1f7aa4c0-875c-11ee-b658-d1dda7a5dcbc.jpg "2D Structure of [3-(1-Acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl] pyridine-3-carboxylate")
| 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 | 97.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.67% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.72% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.02% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.51% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.25% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.20% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.46% | 81.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.97% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.88% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.35% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.51% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.97% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.89% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.89% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.34% | 85.31% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.23% | 89.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.22% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.50% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.56% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
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.
| Petunia integrifolia |
| PubChem | 162968637 |
| LOTUS | LTS0266588 |
| wikiData | Q104911041 |