Methyl 4,8-dichloro-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
| Internal ID | 0ca1fa2b-b30e-4474-99c0-ec5d764e1819 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 4,8-dichloro-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12Cl2O7/c1-5-9-8(4-7(20)11(5)18)25-14-6(2)10(16(22)24-3)13(21)12(19)15(14)26-17(9)23/h4,20-21H,1-3H3 |
| InChI Key | WHFFTLHZVRQSLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H12Cl2O7 |
| Molecular Weight | 399.20 g/mol |
| Exact Mass | 397.9960081 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of Methyl 4,8-dichloro-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-48-dichloro-39-dihydroxy-17-dimethyl-6-oxobenzob14benzodioxepine-2-carboxylate.jpg "2D Structure of Methyl 4,8-dichloro-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate")
| 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 | 99.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.26% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.87% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.47% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.09% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.77% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.36% | 89.34% |
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.
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| There are no matching plants. |
| PubChem | 162843764 |
| LOTUS | LTS0084349 |
| wikiData | Q104389310 |