Ecdysterone 22-O-benzoate
| Internal ID | 79bd1895-af72-48bc-8724-c7e5b3487e46 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [2,6-dihydroxy-6-methyl-2-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl] benzoate |
| SMILES (Canonical) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)O |
| SMILES (Isomeric) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)O |
| InChI | InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3 |
| InChI Key | GHZYCHXISZLQFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O8 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.70 |
| GHZYCHXISZLQFT-UHFFFAOYSA-N |
| 2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.49% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.18% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.01% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.65% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.37% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.57% | 85.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.84% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.36% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.32% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.72% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.10% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.69% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 85.79% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.97% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.75% | 92.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.66% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.83% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 571238 |
| LOTUS | LTS0081198 |
| wikiData | Q105008825 |