6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-one
| Internal ID | c2591a0f-ebbb-436d-833f-f22e04f85d91 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-one |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | CC(CC(=O)C=C(C)C)C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)O)C)O)C |
| InChI | InChI=1S/C27H42O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17-18,20-22,24-25,28,30H,6-8,10-11,13-15H2,1-5H3 |
| InChI Key | JMTGPYQQNHOZAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/bf252430-84c1-11ee-a334-e339e936981a.jpg "2D Structure of 6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.10% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.51% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.71% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.46% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.60% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.80% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53463384 |
| LOTUS | LTS0103061 |
| wikiData | Q105131674 |