ethyl 6-(5-ethyl-6-methylheptan-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate
| Internal ID | 61e3990b-4143-4c54-8cbe-9899f2c0eba6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | ethyl 6-(5-ethyl-6-methylheptan-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-8-20(18(3)4)11-10-19(5)21-12-13-22-26-23(14-15-29(21,22)6)30(7)17-31(35,28(34)36-9-2)27(33)24(30)16-25(26)32/h16,18-23,26,35H,8-15,17H2,1-7H3 |
| InChI Key | SRPUNIPEAXRVPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of ethyl 6-(5-ethyl-6-methylheptan-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ef24cbb0-85c5-11ee-b061-bb5beebfb1bd.jpg "2D Structure of ethyl 6-(5-ethyl-6-methylheptan-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.12% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.83% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.14% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.64% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.93% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.80% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.80% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.37% | 93.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.09% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.79% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.11% | 90.00% |
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 | 74400231 |
| LOTUS | LTS0077566 |
| wikiData | Q105259353 |