3-(3,4-Dihydroxyphenyl)-2-[3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid
| Internal ID | 354c003b-d9f7-4966-bfaf-aa1f3cfc0d63 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-2-[3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid |
| SMILES (Canonical) | COC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | COC(=O)C1C(OC2=C(C=CC(=C12)C=CC(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O)C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36) |
| InChI Key | NFOCYHUCMXEHDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O12 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 3-(3,4-Dihydroxyphenyl)-2-[3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e00d2f20-830d-11ee-8f00-ada2883abf27.jpg "2D Structure of 3-(3,4-Dihydroxyphenyl)-2-[3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.67% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.70% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.85% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.37% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.31% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.88% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.50% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.63% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.32% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.02% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.68% | 95.71% |
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.
| Lithospermum erythrorhizon |
| Salvia miltiorrhiza |
| PubChem | 73817569 |
| LOTUS | LTS0273655 |
| wikiData | Q105178588 |