(2S,3R,4S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
| Internal ID | b97cc35f-ebff-4e88-ae41-3e87ec4d3893 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2S,3R,4S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC(=O)OC2C=C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)C(=O)O)C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C/C(=O)O[C@H]2C=C(O[C@@H]([C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=O)O)C(=O)O)O)O |
| InChI | InChI=1S/C25H20O13/c26-14-5-1-12(9-16(14)28)3-7-20(30)36-18-11-19(24(32)33)37-23(25(34)35)22(18)38-21(31)8-4-13-2-6-15(27)17(29)10-13/h1-11,18,22-23,26-29H,(H,32,33)(H,34,35)/b7-3+,8-4+/t18-,22+,23-/m0/s1 |
| InChI Key | VOTMSYBBJIFRQZ-KECLRZMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H20O13 |
| Molecular Weight | 528.40 g/mol |
| Exact Mass | 528.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/335f35b0-8347-11ee-a452-db4295b70238.jpg "2D Structure of (2S,3R,4S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic 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 | 98.95% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.39% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 97.34% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.50% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.89% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.05% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.22% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.82% | 96.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.62% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.87% | 83.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.83% | 97.53% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.50% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.10% | 94.08% |
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.
| Ipomoea batatas |
| PubChem | 16091445 |
| LOTUS | LTS0161918 |
| wikiData | Q105290419 |