3,9-Dihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
| Internal ID | 5ea53b2f-57f8-402e-b509-41bb615ff69b |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)CO)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)CO)O |
| InChI | InChI=1S/C18H16O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4,19-21H,5H2,1-3H3,(H,22,23) |
| InChI Key | OMWFESIOSNTYSJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O8 |
| Molecular Weight | 360.30 g/mol |
| Exact Mass | 360.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 3,9-Dihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/39-dihydroxy-10-hydroxymethyl-147-trimethyl-6-oxobenzob14benzodioxepine-2-carboxylic-acid.jpg "2D Structure of 3,9-Dihydroxy-10-(hydroxymethyl)-1,4,7-trimethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.35% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.49% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.69% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.08% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.32% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.03% | 90.00% |
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 | 101657446 |
| LOTUS | LTS0101593 |
| wikiData | Q104391451 |