5-hydroxy-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
| Internal ID | 77afdf84-47b7-447c-ba8c-b901287e9963 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24) |
| InChI Key | NZQIHCWNAMEWEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.50 |
| 5-hydroxy-7-isopropyl-8-methoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| SCHEMBL9359525 |
| WFA90055 |
| MFCD11975470 |
| NSC-672171 |
| 5-Hydroxy-7-isopropyl-8-methoxy-1,4a-dimethyl-3,4,4a,9,10,10a-hexahydro-2-phenanthrenecarboxylic acid |
| Phenanthrene-2-carboxylic acid, 3,4,4a,9,10,10a- hexahydro-5-hydroxy-8-methoxy-1,4a-dimethyl- 7-(1-methylethyl)- |
| Phenanthrene-2-carboxylic acid,4,4a,9,10,10a- hexahydro-5-hydroxy-8-methoxy-1,4a-dimethyl- 7-(1-methylethyl)- |
| 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 | 97.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.47% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.93% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.02% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.90% | 96.77% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.19% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.39% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.16% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.55% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.46% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.08% | 95.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.55% | 93.40% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.23% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.60% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.04% | 93.03% |
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 | 383734 |
| LOTUS | LTS0130488 |
| wikiData | Q105188384 |