3-[4-Acetyloxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)-6-methyloxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
| Internal ID | 8dbedb9f-0934-4b73-af5b-3831193128b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[4-acetyloxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)-6-methyloxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O11S/c1-4-9(22-6-34)19(29)33-14-7(2)31-17(13(25)15(14)32-8(3)23)20(30)5-10(24)12(21)11(16(20)26)18(27)28/h4,7,13-15,17,21,25-26,30H,5H2,1-3H3,(H,27,28) |
| InChI Key | WNALUYRAGNJCGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O11S |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.09443070 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 3-[4-Acetyloxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)-6-methyloxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2917b380-85e2-11ee-b09b-a735ac0873e9.jpg "2D Structure of 3-[4-Acetyloxy-3-hydroxy-5-(2-isothiocyanatobut-2-enoyloxy)-6-methyloxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic 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 | 98.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.39% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.57% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.09% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.08% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.50% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.52% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 162815376 |
| LOTUS | LTS0077637 |
| wikiData | Q104200429 |