1,10-Diformyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
| Internal ID | 8cdfc4d9-f6ff-4a73-b974-ea9eba2f2579 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 1,10-diformyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-14-7(2)13(22)12(17(23)24)9(5-20)16(14)26-15/h3-5,21-22H,1-2H3,(H,23,24) |
| InChI Key | CMFIIPKRBJKAKE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H12O9 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.04813196 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 1,10-Diformyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/110-diformyl-39-dihydroxy-47-dimethyl-6-oxobenzob14benzodioxepine-2-carboxylic-acid.jpg "2D Structure of 1,10-Diformyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.32% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.31% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.87% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.68% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.38% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.12% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 83.21% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.57% | 83.57% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.03% | 91.49% |
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 | 163041743 |
| LOTUS | LTS0118940 |
| wikiData | Q104964429 |