(4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxyhexanedioic acid
| Internal ID | ecf48811-7d05-40b1-b44a-ad8874ed4134 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxyhexanedioic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(CC(=O)O)(C(CC(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(CC(=O)O)([C@@H](CC(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| InChI | InChI=1S/C22H22O11/c23-14-4-1-12(7-16(14)25)3-6-21(31)33-18(9-19(27)28)22(32,11-20(29)30)10-13-2-5-15(24)17(26)8-13/h1-8,18,23-26,32H,9-11H2,(H,27,28)(H,29,30)/b6-3+/t18-,22?/m1/s1 |
| InChI Key | NIILTAHMGPDJNM-GSMBFNAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxyhexanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b2a57730-8638-11ee-894a-d5b4ea00c628.jpg "2D Structure of (4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxyhexanedioic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.16% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.29% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.47% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.54% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 86.92% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.46% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.91% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.51% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.35% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.61% | 98.75% |
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.
| Actaea dahurica |
| Actaea racemosa |
| Actaea simplex |
| Petasites japonicus |
| PubChem | 5317411 |
| LOTUS | LTS0183348 |
| wikiData | Q105179828 |