(2R,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
| Internal ID | e20fd0d8-c52b-40e8-ac63-779670872627 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2R,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]([C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O |
| InChI | InChI=1S/C23H20O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(28)35-21(23(31)32)20(22(29)30)34-18(27)8-4-12-2-6-14(24)16(26)10-12/h2-11,20-21,24-26H,1H3,(H,29,30)(H,31,32)/b8-4+,9-5+/t20-,21+/m1/s1 |
| InChI Key | WLUANEBAAWEMAJ-JTEREUJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O12 |
| Molecular Weight | 488.40 g/mol |
| Exact Mass | 488.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0148b320-8544-11ee-abd1-2398ff619352.jpg "2D Structure of (2R,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic 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 | 97.96% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.21% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 94.52% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.10% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.07% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.47% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.38% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.54% | 80.78% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.27% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.05% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.96% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 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.
| Acmella ciliata |
| PubChem | 92448164 |
| LOTUS | LTS0126540 |
| wikiData | Q105308220 |