2-[(3,4-Dihydroxyphenyl)methyl]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid
| Internal ID | caec39ec-949d-412b-958f-eee2c5c4688e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 2-[(3,4-dihydroxyphenyl)methyl]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O |
| InChI | InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29) |
| InChI Key | ACYXDIZTQDLTCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O11 |
| Molecular Weight | 434.30 g/mol |
| Exact Mass | 434.08491139 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 2-[(3,4-Dihydroxyphenyl)methyl]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxyphenylmethyl-3-3-34-dihydroxyphenylprop-2-enoyloxy-2-hydroxybutanedioic-acid.jpg "2D Structure of 2-[(3,4-Dihydroxyphenyl)methyl]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2-hydroxybutanedioic 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 | 98.32% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.82% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.79% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 92.11% | 80.78% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.93% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.27% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.64% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.23% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.32% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.03% | 83.82% |
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 | 76046285 |
| LOTUS | LTS0189909 |
| wikiData | Q104909415 |