1-[(R)-carboxy-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethoxy]pyrrole-2,3,5-tricarboxylic acid
| Internal ID | b0db8e53-be2b-46aa-982a-c06aa2367247 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 1-[(R)-carboxy-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethoxy]pyrrole-2,3,5-tricarboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)ON2C(=CC(=C2C(=O)O)C(=O)O)C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)ON2C(=CC(=C2C(=O)O)C(=O)O)C(=O)O)O)O |
| InChI | InChI=1S/C18H13NO13/c20-10-3-1-7(5-11(10)21)2-4-12(22)31-18(17(29)30)32-19-9(15(25)26)6-8(14(23)24)13(19)16(27)28/h1-6,18,20-21H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b4-2+/t18-/m1/s1 |
| InChI Key | CNDSHNMTDSSFOW-ROVVAWJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H13NO13 |
| Molecular Weight | 451.30 g/mol |
| Exact Mass | 451.03868947 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 1-[(R)-carboxy-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethoxy]pyrrole-2,3,5-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1-r-carboxy-e-3-34-dihydroxyphenylprop-2-enoyloxymethoxypyrrole-235-tricarboxylic-acid.jpg "2D Structure of 1-[(R)-carboxy-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethoxy]pyrrole-2,3,5-tricarboxylic 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 | 98.21% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.63% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.23% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 92.54% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.50% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.75% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.84% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.53% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.70% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.50% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.09% | 91.49% |
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.
| Parietaria officinalis |
| PubChem | 163187445 |
| LOTUS | LTS0116805 |
| wikiData | Q104965652 |