2-(3-Oxobutan-2-ylideneamino)benzoic acid
| Internal ID | 98112a35-d6d1-4ac3-88d6-4a063b508f44 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 2-(3-oxobutan-2-ylideneamino)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11NO3/c1-7(8(2)13)12-10-6-4-3-5-9(10)11(14)15/h3-6H,1-2H3,(H,14,15) |
| InChI Key | LKQYQOBUTXPJCC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.21 g/mol |
| Exact Mass | 205.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 66.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | - | 0.7169 | 71.69% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9378 | 93.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9571 | 95.71% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6993 | 69.93% |
| P-glycoprotein inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein substrate | - | 0.9725 | 97.25% |
| CYP3A4 substrate | - | 0.7750 | 77.50% |
| CYP2C9 substrate | + | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.9393 | 93.93% |
| CYP2C9 inhibition | - | 0.9448 | 94.48% |
| CYP2C19 inhibition | - | 0.8616 | 86.16% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.7712 | 77.12% |
| CYP2C8 inhibition | - | 0.9026 | 90.26% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5104 | 51.04% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9335 | 93.35% |
| Eye irritation | + | 0.7797 | 77.97% |
| Skin irritation | - | 0.5468 | 54.68% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7873 | 78.73% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7339 | 73.39% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | - | 0.6071 | 60.71% |
| Androgen receptor binding | - | 0.7446 | 74.46% |
| Thyroid receptor binding | - | 0.7247 | 72.47% |
| Glucocorticoid receptor binding | - | 0.7494 | 74.94% |
| Aromatase binding | + | 0.5495 | 54.95% |
| PPAR gamma | - | 0.5765 | 57.65% |
| Honey bee toxicity | - | 0.9677 | 96.77% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9006 | 90.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.03% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.59% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.19% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.15% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.14% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.58% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.42% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129990456 |
| LOTUS | LTS0110983 |
| wikiData | Q104171041 |