Methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptanoate
| Internal ID | 8e388fd9-1733-4452-b9a0-942ed6ca1aba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-18(7-6-8-19(2)26(30)31-5)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,3)25(22)14-16-28(23,24)4/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3 |
| InChI Key | AXNGNMFNKLCSSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of Methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a29f2740-858c-11ee-9ef4-11ac2c5dce2a.jpg "2D Structure of Methyl 6-(10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptanoate")
| 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 | 98.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.72% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.60% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.38% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.93% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.36% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.60% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.21% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.10% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.91% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.68% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.60% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 72826175 |
| LOTUS | LTS0123230 |
| wikiData | Q104920658 |