methyl (2S,4aS,10aS)-8-hydroxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2-carboxylate
| Internal ID | 939223f0-cb20-44b3-a0cb-fde5ba0ba1be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | methyl (2S,4aS,10aS)-8-hydroxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2-carboxylate |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C=C1)C3(CCC(C(=C)C3CC2)C(=O)OC)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C=C1)[C@]3(CC[C@@H](C(=C)[C@@H]3CC2)C(=O)OC)C)O |
| InChI | InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)22)7-8-17-13(3)15(20(23)24-5)10-11-21(17,18)4/h6,9,12,15,17,22H,3,7-8,10-11H2,1-2,4-5H3/t15-,17-,21-/m0/s1 |
| InChI Key | KQXBCLPCINRICY-WJPUGNRLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
| 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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.30% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.14% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.67% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.47% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.23% | 99.15% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.61% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.87% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.40% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| Tripterygium wilfordii |
| PubChem | 162936116 |
| LOTUS | LTS0093148 |
| wikiData | Q105144854 |