Thiobutacin
| Internal ID | 7592bc6a-fcb2-4c74-926b-5e97fe804488 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-(2-aminophenyl)-2-methylsulfanyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO3S/c1-16-10(11(14)15)6-9(13)7-4-2-3-5-8(7)12/h2-5,10H,6,12H2,1H3,(H,14,15) |
| InChI Key | DGBICJRAEAUCGO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H13NO3S |
| Molecular Weight | 239.29 g/mol |
| Exact Mass | 239.06161445 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.70 |
| CHEMBL448235 |
| SCHEMBL5901097 |
| 4-(2-aminophenyl)-2-methylsulfanyl-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.58% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.62% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.24% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.91% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.03% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 9991835 |
| LOTUS | LTS0237583 |
| wikiData | Q77570237 |