2-[3-(3,4-Dihydroxyphenyl)prop-2-enoylamino]butanedioic acid
| Internal ID | bdaf4bf1-f28c-4fe7-a7f5-7e9fb1479b8c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | 2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]butanedioic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)NC(CC(=O)O)C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=CC(=O)NC(CC(=O)O)C(=O)O)O)O |
| InChI | InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21) |
| InChI Key | YNHFZQQNJPOYRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H13NO7 |
| Molecular Weight | 295.24 g/mol |
| Exact Mass | 295.06920175 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 2-[3-(3,4-Dihydroxyphenyl)prop-2-enoylamino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-34-dihydroxyphenylprop-2-enoylaminobutanedioic-acid.jpg "2D Structure of 2-[3-(3,4-Dihydroxyphenyl)prop-2-enoylamino]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 | 99.05% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.17% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.67% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.46% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.16% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.58% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.54% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.72% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.87% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.67% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.68% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.02% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.98% | 93.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.17% | 89.33% |
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.
| Theobroma cacao |
| PubChem | 74081743 |
| LOTUS | LTS0114555 |
| wikiData | Q104971017 |