2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic acid
| Internal ID | 98d510a1-95f3-4249-96a1-4facff44e8df |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| InChI | InChI=1S/C20H18O10/c21-13-5-1-11(2-6-13)4-8-16(24)30-17(18(25)26)20(29,19(27)28)10-12-3-7-14(22)15(23)9-12/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28) |
| InChI Key | NIDSBIYSGNHVDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O10 |
| Molecular Weight | 418.30 g/mol |
| Exact Mass | 418.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxyphenylmethyl-2-hydroxy-3-3-4-hydroxyphenylprop-2-enoyloxybutanedioic-acid.jpg "2D Structure of 2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]butanedioic 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 | 97.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.78% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.59% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 92.19% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.14% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.08% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.81% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.80% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.74% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.87% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.82% | 91.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.30% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.60% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.04% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.68% | 92.29% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.48% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.32% | 94.97% |
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.
| Actaea dahurica |
| Actaea simplex |
| PubChem | 76046101 |
| LOTUS | LTS0155966 |
| wikiData | Q105179764 |