(4aS,10aS)-5-hydroxy-7-(1-hydroxypropan-2-yl)-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
| Internal ID | 8c631b35-47cc-49a5-be51-c6dae41c453c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (4aS,10aS)-5-hydroxy-7-(1-hydroxypropan-2-yl)-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| SMILES (Canonical) | CC1=C(CCC2(C1CCC3=C(C(=CC(=C32)O)C(C)CO)OC)C)C(=O)O |
| SMILES (Isomeric) | CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)CO)OC)C)C(=O)O |
| InChI | InChI=1S/C21H28O5/c1-11(10-22)15-9-17(23)18-14(19(15)26-4)5-6-16-12(2)13(20(24)25)7-8-21(16,18)3/h9,11,16,22-23H,5-8,10H2,1-4H3,(H,24,25)/t11?,16-,21-/m0/s1 |
| InChI Key | OLBWQSWJMYMYAR-SKOOGGLDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.15% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.31% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.97% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.79% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.24% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.96% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.82% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.82% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.05% | 96.09% |
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 | 12043524 |
| LOTUS | LTS0171261 |
| wikiData | Q105193897 |