17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 6ebcd696-48d0-4add-8d1d-63916685aa84 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | CC(C)C(=CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,10,18,20-22,24-26,29H,8-9,11-17H2,1-6H3 |
| InChI Key | KAQGTARNAVQLMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5785b030-84f1-11ee-b5b3-a1d281d54897.jpg "2D Structure of 17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.40% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.33% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.75% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.49% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.54% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.36% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.46% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.43% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.31% | 99.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.88% | 97.28% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.85% | 93.00% |
| CHEMBL240 | Q12809 | HERG | 80.75% | 89.76% |
| PubChem | 76089967 |
| LOTUS | LTS0103355 |
| wikiData | Q105137958 |