2-[(2,2-Dimethylbut-3-enoyl)amino]benzoic acid
| Internal ID | 46b94f02-d31d-435a-a924-1b8a23228a7e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 2-(2,2-dimethylbut-3-enoylamino)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15NO3/c1-4-13(2,3)12(17)14-10-8-6-5-7-9(10)11(15)16/h4-8H,1H2,2-3H3,(H,14,17)(H,15,16) |
| InChI Key | HYTASTDPBZOUKV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H15NO3 |
| Molecular Weight | 233.26 g/mol |
| Exact Mass | 233.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-(2,2-dimethylbut-3-enoylamino)benzoic acid |
| 2-((2,2-Dimethylbut-3-enoyl)amino)benzoate |
| 2-[(2,2-Dimethylbut-3-enoyl)amino]benzoate |
| 2-((2,2-Dimethylbut-3-enoyl)amino)benzoic acid |
| 2-((1-Hydroxy-2,2-dimethylbut-3-en-1-ylidene)amino)benzoate |
| 2-[(1-Hydroxy-2,2-dimethylbut-3-en-1-ylidene)amino]benzoate |
| RefChem:83637 |
| CHEBI:214938 |
![2D Structure of 2-[(2,2-Dimethylbut-3-enoyl)amino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-22-dimethylbut-3-enoylaminobenzoic-acid.jpg "2D Structure of 2-[(2,2-Dimethylbut-3-enoyl)amino]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8025 | 80.25% |
| Caco-2 | + | 0.5244 | 52.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8424 | 84.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9520 | 95.20% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9418 | 94.18% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | - | 0.9535 | 95.35% |
| P-glycoprotein substrate | - | 0.9460 | 94.60% |
| CYP3A4 substrate | - | 0.7200 | 72.00% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.9341 | 93.41% |
| CYP2C9 inhibition | - | 0.6350 | 63.50% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.8318 | 83.18% |
| CYP2C8 inhibition | + | 0.5457 | 54.57% |
| CYP inhibitory promiscuity | - | 0.8982 | 89.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6204 | 62.04% |
| Carcinogenicity (trinary) | Non-required | 0.7148 | 71.48% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7826 | 78.26% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8281 | 82.81% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8100 | 81.00% |
| Acute Oral Toxicity (c) | III | 0.7094 | 70.94% |
| Estrogen receptor binding | + | 0.7164 | 71.64% |
| Androgen receptor binding | - | 0.5124 | 51.24% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | - | 0.6203 | 62.03% |
| Aromatase binding | + | 0.7996 | 79.96% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.08% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.20% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.31% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.03% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.59% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.74% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.64% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.96% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 83.15% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590836 |
| LOTUS | LTS0037826 |
| wikiData | Q104168533 |