[17-(5-ethyl-6-methylhept-6-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 | 0cc76b51-921b-4c40-9585-d5ad60745fbe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5-ethyl-6-methylhept-6-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(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(=C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)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/h11,21,23,25-29H,2,8-10,12-19H2,1,3-7H3 |
| InChI Key | XSBVQWHCFJNQMD-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 | 9.80 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-6-methylhept-6-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/2023/11/26003c40-8188-11ee-b7d8-b5e353ff9030.jpg "2D Structure of [17-(5-ethyl-6-methylhept-6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.01% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.26% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.06% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.78% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.70% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.92% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.60% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.03% | 97.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.24% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.70% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.14% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
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.
| Cajanus cajan |
| Dioscorea polystachya |
| Momordica charantia |
| Teucrium betonicum |
| Wrightia tinctoria |
| Zea mays |
| PubChem | 13988618 |
| LOTUS | LTS0050233 |
| wikiData | Q105340928 |