methyl 10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate
| Internal ID | 83006e94-c5ba-4269-b0c7-15c7ed9e6d1c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | methyl 10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | CC(C)C1=CC2=C(C(=C1)O)C3(C=CC(=O)C(C3C(C2O)OC(=O)C)(C)C(=O)OC)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C(=C1)O)C3(C=CC(=O)C(C3C(C2O)OC(=O)C)(C)C(=O)OC)C |
| InChI | InChI=1S/C23H28O7/c1-11(2)13-9-14-17(15(25)10-13)22(4)8-7-16(26)23(5,21(28)29-6)20(22)19(18(14)27)30-12(3)24/h7-11,18-20,25,27H,1-6H3 |
| InChI Key | ROWKODQLOIEBHL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H28O7 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.83% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.67% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.53% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.28% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.19% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.47% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.08% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.54% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.01% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.38% | 91.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.97% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.28% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.61% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.07% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.02% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.65% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
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.
| Chaiturus marrubiastrum |
| PubChem | 76551307 |
| LOTUS | LTS0125298 |
| wikiData | Q105242518 |