3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
| Internal ID | fdab8721-805c-4701-839b-15741de43b9b |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| InChI | InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28) |
| InChI Key | MTGTYFYLZVUKQG-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 3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-34-dihydroxyphenylprop-2-enoyloxy-2-hydroxy-2-4-hydroxyphenylmethylbutanedioic-acid.jpg "2D Structure of 3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxy-2-[(4-hydroxyphenyl)methyl]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 | 98.39% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.32% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.92% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 90.96% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.57% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.83% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.51% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.32% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.08% | 96.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.04% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.90% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.75% | 94.97% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.51% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
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 heracleifolia |
| Actaea racemosa |
| Actaea simplex |
| PubChem | 73082224 |
| LOTUS | LTS0074231 |
| wikiData | Q105171681 |