6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-one
| Internal ID | 8917b128-2c27-4ada-9557-6c7fa11adb18 |
| 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 | 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-one |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(CC(=O)C=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H42O2/c1-17(2)14-21(29)15-18(3)23-8-9-24-22-7-6-19-16-20(28)10-12-26(19,4)25(22)11-13-27(23,24)5/h6,14,18,20,22-25,28H,7-13,15-16H2,1-5H3 |
| InChI Key | BPAINMSLWPFYPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/9bf5ee20-874b-11ee-b187-61f0c2ca2851.jpg "2D Structure of 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.20% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.43% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.05% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.30% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.68% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23509440 |
| LOTUS | LTS0108503 |
| wikiData | Q104941187 |