Antileishmanial agent-7
| Internal ID | 64790077-a495-468a-9969-5e8649fd25d9 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2C(=O)O)C3=CC(=C(C=C3)O)OC)C=CC(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O |
| InChI | InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+ |
| InChI Key | JTHPLBUVRLOJBB-ZZXKWVIFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.20 |
| 5-8'-Benzofuran dehydrodiferulic acid |
| NSC677581 |
| SCHEMBL2793282 |
| SCHEMBL17236124 |
| DTXSID001341825 |
| HY-147535 |
| CS-0513761 |
| 2-(4-hydroxy-3-methoxy-phenyl)-5-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-3-carboxylic acid |
| 5-(2-Carboxyvinyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-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 | 98.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.85% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.62% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.98% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.02% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.35% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.24% | 99.17% |
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.
| Secale cereale |
| Triticum aestivum |
| Triticum turgidum subsp. durum |
| Zea mays |
| PubChem | 6079067 |
| LOTUS | LTS0254386 |
| wikiData | Q105134779 |