3,9,10-Trihydroxy-4-methyl-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
| Internal ID | 352fcdff-ef4d-4a8a-8863-64f83046fc26 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9,10-trihydroxy-4-methyl-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O9/c1-4-6-8-10-16(28)12-15-13-18(29)22(31)25-19(15)27(34)36-23-14(3)21(30)20(26(32)33)17(24(23)35-25)11-9-7-5-2/h13,29-31H,4-12H2,1-3H3,(H,32,33) |
| InChI Key | MFQPDORCAZXDCT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 6.30 |
| 3,9,10-trihydroxy-4-methyl-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
![2D Structure of 3,9,10-Trihydroxy-4-methyl-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/710f1ff0-8596-11ee-9eff-597c4b936c7e.jpg "2D Structure of 3,9,10-Trihydroxy-4-methyl-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.99% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.26% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.03% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.26% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.44% | 92.08% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.81% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.08% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.26% | 97.21% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.72% | 96.37% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.09% | 91.71% |
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.
| There are no matching plants. |
| PubChem | 11237362 |
| LOTUS | LTS0102467 |
| wikiData | Q77375375 |