17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 8a8e8b7d-46d3-4ba6-b8d4-eaa064dde63e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O4/c1-16(2)25(31-30)9-6-17(3)20-7-8-21-19-15-24(29)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h14,17,19-22,24-25,29-30H,1,6-13,15H2,2-5H3/t17-,19?,20?,21?,22?,24?,25?,26?,27?/m1/s1 |
| InChI Key | ZCYAJVHKULICIB-RPWKCJOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/36e95e00-86e8-11ee-89ae-350407cc24d5.jpg "2D Structure of 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| 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 | 97.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.31% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.60% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.27% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.57% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.71% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.87% | 94.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.83% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
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 | 163186031 |
| LOTUS | LTS0101040 |
| wikiData | Q105371800 |