[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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | dcdcccbf-0a5f-48d2-9eb5-a8c3bb301718 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C5CC6(C(OC(O5)(O6)C7=CN=CC=C7)(C)C)C |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C5CC6(C(OC(O5)(O6)C7=CN=CC=C7)(C)C)C |
| InChI | InChI=1S/C36H47NO6/c1-21(30-19-35(7)32(3,4)42-36(41-30,43-35)23-9-8-16-37-20-23)26-10-11-27-31-28(13-15-34(26,27)6)33(5)14-12-25(39)17-24(33)18-29(31)40-22(2)38/h8-9,12,14,16-17,20-21,26-31H,10-11,13,15,18-19H2,1-7H3 |
| InChI Key | FYCJWJJSINCNIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H47NO6 |
| Molecular Weight | 589.80 g/mol |
| Exact Mass | 589.34033822 g/mol |
| Topological Polar Surface Area (TPSA) | 84.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c1a98010-8546-11ee-bf3e-3d2fb20c2050.jpg "2D Structure of [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]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.32% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.16% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.91% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.56% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.86% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.39% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.50% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.45% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.05% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.52% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.44% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.07% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.41% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.89% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.69% | 98.59% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.30% | 96.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.64% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.21% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.95% | 97.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.43% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.63% | 94.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.57% | 96.00% |
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.
| Petunia integrifolia |
| PubChem | 162963541 |
| LOTUS | LTS0077967 |
| wikiData | Q105004418 |