(3S)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methoxy-4-oxobutanoic acid
| Internal ID | 365a283d-344e-4c4a-800a-9d5d6400ebbb |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | (3S)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methoxy-4-oxobutanoic acid |
| SMILES (Canonical) | COC(=O)C(CC(=O)O)OC(=O)C=CC1=CC=C(C=C1)O |
| SMILES (Isomeric) | COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/C1=CC=C(C=C1)O |
| InChI | InChI=1S/C14H14O7/c1-20-14(19)11(8-12(16)17)21-13(18)7-4-9-2-5-10(15)6-3-9/h2-7,11,15H,8H2,1H3,(H,16,17)/b7-4+/t11-/m0/s1 |
| InChI Key | GVCNRGIEFGYOMQ-ZPMKCOPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O7 |
| Molecular Weight | 294.26 g/mol |
| Exact Mass | 294.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methoxy-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3s-3-e-3-4-hydroxyphenylprop-2-enoyloxy-4-methoxy-4-oxobutanoic-acid.jpg "2D Structure of (3S)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methoxy-4-oxobutanoic 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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.67% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.79% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.00% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.20% | 89.67% |
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.
| Pyrus pyrifolia |
| PubChem | 163187702 |
| LOTUS | LTS0274625 |
| wikiData | Q105021051 |