(2R)-2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
| Internal ID | ce999e72-72e5-4f59-986b-f0e5a50226be |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpyruvic acid derivatives |
| IUPAC Name | (2R)-2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)OC(=CC3=CC(=C(C=C3)O)O)C(=O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)O)O)O)O |
| InChI | InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-/t24-/m1/s1 |
| InChI Key | MZSGWZGPESCJAN-RAXODLQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 3.70 |
| 153765-45-8 |
![2D Structure of (2R)-2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/74bb5b60-863b-11ee-b803-71c65f46e562.jpg "2D Structure of (2R)-2-[(E)-3-[4-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-3-hydroxyphenyl]prop-2-enoyl]oxy-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 | 98.59% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.72% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.27% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.08% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.13% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.58% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.26% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.36% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.73% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.25% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.23% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.75% | 90.00% |
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.
| Melissa officinalis |
| Salvia cavaleriei |
| Salvia officinalis |
| Thymus vulgaris |
| PubChem | 101014455 |
| LOTUS | LTS0031548 |
| wikiData | Q105176007 |