10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
| Internal ID | 7aa6d8db-49d7-45f0-9a4c-12aed4acea8b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)22-11-12-23-21-10-9-19-13-20(29)14-25(31)28(19,6)26(21)24(30)15-27(22,23)5/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3 |
| InChI Key | PPCNQVKTHHQNLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O3 |
| Molecular Weight | 432.70 g/mol |
| Exact Mass | 432.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/178da440-85cd-11ee-8639-35aa00f48fc1.jpg "2D Structure of 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol")
| 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 | 96.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 93.58% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.07% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.47% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.30% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.52% | 98.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.45% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.03% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.18% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.00% | 96.43% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.78% | 96.61% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.94% | 88.81% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.51% | 91.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.80% | 95.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.27% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.99% | 96.47% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.88% | 87.16% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.61% | 92.88% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.02% | 94.78% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.89% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.88% | 96.38% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.72% | 96.03% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 80.81% | 98.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
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compound!
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| PubChem | 73832448 |
| LOTUS | LTS0069152 |
| wikiData | Q105212821 |