2-Hydroxy-3-methyl-4-phenylbenzoic acid
| Internal ID | 8c1ceb43-bf25-4024-9c28-e40cf9422732 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | 2-hydroxy-3-methyl-4-phenylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12O3/c1-9-11(10-5-3-2-4-6-10)7-8-12(13(9)15)14(16)17/h2-8,15H,1H3,(H,16,17) |
| InChI Key | QFAPJKSNMVVOGG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12O3 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.7748 | 77.48% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9264 | 92.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.8789 | 87.89% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5531 | 55.31% |
| P-glycoprotein inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein substrate | - | 0.9452 | 94.52% |
| CYP3A4 substrate | - | 0.7134 | 71.34% |
| CYP2C9 substrate | - | 0.6663 | 66.63% |
| CYP2D6 substrate | - | 0.9078 | 90.78% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | + | 0.7901 | 79.01% |
| CYP2C19 inhibition | - | 0.5436 | 54.36% |
| CYP2D6 inhibition | - | 0.9572 | 95.72% |
| CYP1A2 inhibition | - | 0.6897 | 68.97% |
| CYP2C8 inhibition | - | 0.6225 | 62.25% |
| CYP inhibitory promiscuity | + | 0.5350 | 53.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7382 | 73.82% |
| Carcinogenicity (trinary) | Non-required | 0.7198 | 71.98% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.8575 | 85.75% |
| Skin irritation | + | 0.6467 | 64.67% |
| Skin corrosion | - | 0.6615 | 66.15% |
| Ames mutagenesis | - | 0.6523 | 65.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8167 | 81.67% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.5897 | 58.97% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5889 | 58.89% |
| Acute Oral Toxicity (c) | III | 0.6308 | 63.08% |
| Estrogen receptor binding | + | 0.8981 | 89.81% |
| Androgen receptor binding | + | 0.5429 | 54.29% |
| Thyroid receptor binding | + | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | + | 0.7968 | 79.68% |
| Aromatase binding | + | 0.8267 | 82.67% |
| PPAR gamma | + | 0.8515 | 85.15% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 97.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.72% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.02% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.45% | 87.67% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 86.02% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.47% | 95.71% |
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 | 71254441 |
| LOTUS | LTS0196976 |
| wikiData | Q105219467 |