[17-(5-ethyl-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 9270add7-1967-465d-8d24-0f2c419a9ca5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5-ethyl-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | CCC(=C(C)C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| InChI | InChI=1S/C31H50O2/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/h11,21,25-29H,8-10,12-19H2,1-7H3 |
| InChI Key | IVUFTEWUONSFMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eccb8dd0-8415-11ee-b70d-d74a30b87d97.jpg "2D Structure of [17-(5-ethyl-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.84% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.17% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.92% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.48% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.43% | 94.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.51% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.24% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.72% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.00% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.86% | 94.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.08% | 94.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.72% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.30% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.67% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.34% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 95.89% |
| PubChem | 13991198 |
| LOTUS | LTS0148694 |
| wikiData | Q105121296 |