2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]butanedioic acid
| Internal ID | faf25d3b-72a8-442c-8542-eb7e8664c8e5 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]butanedioic acid |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| InChI | InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29) |
| InChI Key | YVHLLZXSGPDXOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ebf0b910-8605-11ee-b321-110266b41a58.jpg "2D Structure of 2-[(3,4-Dihydroxyphenyl)methyl]-2-hydroxy-3-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]butanedioic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.10% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.96% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.99% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.91% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.35% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.88% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.47% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 88.96% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.82% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.94% | 92.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.77% | 90.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.10% | 96.09% |
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 |
| PubChem | 78410703 |
| LOTUS | LTS0244338 |
| wikiData | Q105365352 |