Methyl 3,9-dihydroxy-6-oxo-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepine-2-carboxylate
| Internal ID | 26515328-11d6-4d65-9db7-b62e79b98d78 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 3,9-dihydroxy-6-oxo-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | CCCCC(=O)C1=C2C(=CC(=C1)O)OC3=C(C=C(C(=C3CCC)C(=O)OC)O)OC2=O |
| SMILES (Isomeric) | CCCCC(=O)C1=C2C(=CC(=C1)O)OC3=C(C=C(C(=C3CCC)C(=O)OC)O)OC2=O |
| InChI | InChI=1S/C23H24O8/c1-4-6-8-15(25)14-9-12(24)10-17-20(14)23(28)31-18-11-16(26)19(22(27)29-3)13(7-5-2)21(18)30-17/h9-11,24,26H,4-8H2,1-3H3 |
| InChI Key | SOEFSTZBAXIYMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O8 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of Methyl 3,9-dihydroxy-6-oxo-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-39-dihydroxy-6-oxo-7-pentanoyl-1-propylbenzob14benzodioxepine-2-carboxylate.jpg "2D Structure of Methyl 3,9-dihydroxy-6-oxo-7-pentanoyl-1-propylbenzo[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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.54% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.31% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.25% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.26% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 89.46% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.43% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.24% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.80% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.43% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.04% | 92.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.69% | 82.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163048403 |
| LOTUS | LTS0101292 |
| wikiData | Q105256897 |