[17-(5-Ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
| Internal ID | 2699d86b-c7ca-4cf9-8c96-21bf5b5c364c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [17-(5-ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CC(C3C2=CC(=O)C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CC(C3C2=CC(=O)C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C |
| InChI | InChI=1S/C36H52O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22-24,26,28-30,32-33,38H,7,13-19,21H2,1-6H3 |
| InChI Key | HFJICIWUJLLENY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O4 |
| Molecular Weight | 548.80 g/mol |
| Exact Mass | 548.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of [17-(5-Ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fbc996b0-8680-11ee-822f-dbfc3d9793d9.jpg "2D Structure of [17-(5-Ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.00% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.92% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.66% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.02% | 94.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.37% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.16% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.18% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.30% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.24% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.18% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.05% | 97.53% |
| CHEMBL240 | Q12809 | HERG | 80.74% | 89.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.64% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.34% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 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.
| Physalis minima |
| PubChem | 85840649 |
| LOTUS | LTS0276475 |
| wikiData | Q105027359 |