[17-(6,6-dimethyl-5-methylideneheptan-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 | c3005838-421f-4cf2-84f2-8258c1ec7bbd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(6,6-dimethyl-5-methylideneheptan-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) | CC(CCC(=C)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(CCC(=C)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| InChI | InChI=1S/C31H50O2/c1-20(9-10-21(2)29(4,5)6)26-13-14-27-25-12-11-23-19-24(33-22(3)32)15-17-30(23,7)28(25)16-18-31(26,27)8/h11,20,24-28H,2,9-10,12-19H2,1,3-8H3 |
| InChI Key | PRWVIAMVCYYGRF-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-(6,6-dimethyl-5-methylideneheptan-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/2023/11/576132c0-866d-11ee-87d0-651a8ea713f9.jpg "2D Structure of [17-(6,6-dimethyl-5-methylideneheptan-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 | 99.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.20% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.58% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.16% | 93.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.28% | 94.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.01% | 96.90% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.84% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.54% | 98.05% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.47% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.41% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.09% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.76% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 82.74% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.48% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.15% | 95.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.16% | 94.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.44% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.23% | 97.09% |
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 |
| Wrightia tinctoria |
| PubChem | 13991211 |
| LOTUS | LTS0033243 |
| wikiData | Q105213962 |