2-[3-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
| Internal ID | dccf5a15-f520-44a7-b1bf-ce7d3702f347 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 2-[3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48) |
| InChI Key | KROVXXIIXUFKOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H28O16 |
| Molecular Weight | 716.60 g/mol |
| Exact Mass | 716.13773480 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 2-[3-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9f4bbf40-872c-11ee-bbbb-45e9b268b0c9.jpg "2D Structure of 2-[3-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.48% | 95.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.55% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.96% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.76% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.37% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.37% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 92.37% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.32% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.89% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.42% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.62% | 92.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.21% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.77% | 96.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.05% | 85.30% |
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.
| Lycopus asper |
| PubChem | 75154405 |
| LOTUS | LTS0037113 |
| wikiData | Q105145149 |