[7-Hydroxy-10,13-dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
| Internal ID | c789e736-c00d-45b1-8297-82e34b7c5243 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [7-hydroxy-10,13-dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C5CC6(C(OC(O5)(O6)C7=CN=CC=C7)(C)C)C |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C5CC6(C(OC(O5)(O6)C7=CN=CC=C7)(C)C)C |
| InChI | InChI=1S/C36H49NO7/c1-20(29-18-34(6)32(3,4)43-36(42-29,44-34)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-33(25,26)5)35(7)23(16-28(31)40)15-24(39)17-30(35)41-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3 |
| InChI Key | UIYKJWQTWIRMPB-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) | 104.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [7-Hydroxy-10,13-dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ac98af70-8601-11ee-b16f-4561b56b04b8.jpg "2D Structure of [7-Hydroxy-10,13-dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate")
| 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 | 98.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.00% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.58% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 97.24% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.77% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.25% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.24% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.19% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.76% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.83% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.54% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.51% | 82.69% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.69% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.22% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.09% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.92% | 85.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.90% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.68% | 94.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.77% | 98.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.57% | 97.05% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.45% | 89.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
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 | 162910696 |
| LOTUS | LTS0159645 |
| wikiData | Q105273734 |