(E)-4-[[(3S)-5,6-dihydroxy-3-methyl-2-oxo-4-[(E)-prop-1-enyl]-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid
| Internal ID | 74726688-90ce-4a4c-a12a-b03dc3146863 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (E)-4-[[(3S)-5,6-dihydroxy-3-methyl-2-oxo-4-[(E)-prop-1-enyl]-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid |
| SMILES (Canonical) | CC=CC1=C(C(=CC2=C1C(C(=O)O2)(C)NC(=O)C=CC(=O)O)O)O |
| SMILES (Isomeric) | C/C=C/C1=C(C(=CC2=C1[C@](C(=O)O2)(C)NC(=O)/C=C/C(=O)O)O)O |
| InChI | InChI=1S/C16H15NO7/c1-3-4-8-13-10(7-9(18)14(8)22)24-15(23)16(13,2)17-11(19)5-6-12(20)21/h3-7,18,22H,1-2H3,(H,17,19)(H,20,21)/b4-3+,6-5+/t16-/m0/s1 |
| InChI Key | QWMZGLCXYLPQAZ-GGXDDXSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H15NO7 |
| Molecular Weight | 333.29 g/mol |
| Exact Mass | 333.08485182 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (E)-4-[[(3S)-5,6-dihydroxy-3-methyl-2-oxo-4-[(E)-prop-1-enyl]-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/553561b0-8617-11ee-991c-e3042a976c08.jpg "2D Structure of (E)-4-[[(3S)-5,6-dihydroxy-3-methyl-2-oxo-4-[(E)-prop-1-enyl]-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic 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 | 98.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.59% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.20% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.17% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.78% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.89% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102416646 |
| LOTUS | LTS0182288 |
| wikiData | Q105229286 |