ethyl (6R)-4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate
| Internal ID | 7ff783a4-d708-4e8b-99c7-6faf841014e1 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7,8-dihydroxycoumarins |
| IUPAC Name | ethyl (6R)-4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate |
| SMILES (Canonical) | CCOC(=O)CC1=C2C(OC(=O)C3=CC(=C(C(=C32)OC1=O)O)O)C(=O)OCC |
| SMILES (Isomeric) | CCOC(=O)CC1=C2[C@@H](OC(=O)C3=CC(=C(C(=C32)OC1=O)O)O)C(=O)OCC |
| InChI | InChI=1S/C18H16O10/c1-3-25-10(20)6-8-12-11-7(16(22)28-15(12)18(24)26-4-2)5-9(19)13(21)14(11)27-17(8)23/h5,15,19,21H,3-4,6H2,1-2H3/t15-/m1/s1 |
| InChI Key | ZSGXCHNAYOOIFO-OAHLLOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O10 |
| Molecular Weight | 392.30 g/mol |
| Exact Mass | 392.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of ethyl (6R)-4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1b33db90-858b-11ee-bbe2-53c272859037.jpg "2D Structure of ethyl (6R)-4-(2-ethoxy-2-oxoethyl)-11,12-dihydroxy-3,8-dioxo-2,7-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraene-6-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 | 96.45% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.72% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.08% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.68% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.45% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.40% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.46% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.83% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.76% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.26% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.04% | 95.17% |
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.
| Punica granatum |
| PubChem | 162942104 |
| LOTUS | LTS0135625 |
| wikiData | Q105382507 |