2-[3-[4-(6,7-Dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
| Internal ID | 743acfb7-36bc-473d-a851-b05a2abaaee3 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 6,7-dihydroxycoumarins |
| IUPAC Name | 2-[3-[4-(6,7-dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC3=CC4=CC(=C(C=C4OC3=O)O)O)O)O)O |
| InChI | InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35) |
| InChI Key | FGLLLJUSIHHQKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H20O12 |
| Molecular Weight | 536.40 g/mol |
| Exact Mass | 536.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 2-[3-[4-(6,7-Dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e185ebe0-854e-11ee-b891-2ddb9c2a23af.jpg "2D Structure of 2-[3-[4-(6,7-Dihydroxy-2-oxochromen-3-yl)oxy-3-hydroxyphenyl]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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.30% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.69% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.67% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 95.72% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.52% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.94% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.48% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.61% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.41% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.47% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.33% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.53% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
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.
| Salvia officinalis |
| PubChem | 163037933 |
| LOTUS | LTS0076481 |
| wikiData | Q104994947 |