[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | e1a3459b-c9e8-497b-b139-9ffafe81a7bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)OC(=O)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)OC(=O)C)C(C)C |
| InChI | InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h20-21,23-25,27,29H,8-19H2,1-7H3 |
| InChI Key | OBDWLCLHGLNWSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/40b168b0-854f-11ee-bd90-0bb297e1949d.jpg "2D Structure of [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.91% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.89% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.04% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.36% | 89.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.26% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.92% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.19% | 94.23% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.07% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.29% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.88% | 96.77% |
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.
| Cajanus cajan |
| Dioscorea polystachya |
| PubChem | 5010322 |
| LOTUS | LTS0145781 |
| wikiData | Q105188969 |