5-[4-(2-Carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
| Internal ID | 60512521-4f61-4bd7-8f9b-c7d19a6cd59c |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 5-[4-(2-carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34) |
| InChI Key | IJAGKEKOJGWANE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O12 |
| Molecular Weight | 514.40 g/mol |
| Exact Mass | 514.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 5-[4-(2-Carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2d8e34a0-8548-11ee-80a2-c3e006efa24b.jpg "2D Structure of 5-[4-(2-Carboxyethenyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-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 | 99.81% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.31% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.05% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.66% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.38% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.05% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.95% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.85% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.63% | 97.93% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.07% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.96% | 94.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.74% | 99.15% |
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 | 85142451 |
| LOTUS | LTS0069283 |
| wikiData | Q105113863 |