Phenatic acid A
| Internal ID | 5bd969a3-ae39-42d1-9ef5-4bdaf2e2c1cb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-(2-amino-2-oxoethyl)-5-(2-hydroxy-3,5-dimethylphenyl)-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO5/c1-8-3-9(2)15(21)11(4-8)12(17)5-10(6-13(16)18)7-14(19)20/h3-4,10,21H,5-7H2,1-2H3,(H2,16,18)(H,19,20) |
| InChI Key | QMGAPCUMGLSWCA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO5 |
| Molecular Weight | 293.31 g/mol |
| Exact Mass | 293.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 3-(2-amino-2-oxoethyl)-5-(2-hydroxy-3,5-dimethylphenyl)-5-oxopentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | + | 0.5600 | 56.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7518 | 75.18% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8199 | 81.99% |
| P-glycoprotein inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein substrate | - | 0.8625 | 86.25% |
| CYP3A4 substrate | - | 0.6137 | 61.37% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.9224 | 92.24% |
| CYP2C9 inhibition | - | 0.9209 | 92.09% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.9154 | 91.54% |
| CYP2C8 inhibition | - | 0.8723 | 87.23% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7648 | 76.48% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.6982 | 69.82% |
| Skin irritation | - | 0.8276 | 82.76% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5304 | 53.04% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9079 | 90.79% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8696 | 86.96% |
| Acute Oral Toxicity (c) | III | 0.7794 | 77.94% |
| Estrogen receptor binding | - | 0.4949 | 49.49% |
| Androgen receptor binding | - | 0.5969 | 59.69% |
| Thyroid receptor binding | - | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.5649 | 56.49% |
| Aromatase binding | - | 0.6896 | 68.96% |
| PPAR gamma | + | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4258 | 42.58% |
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 | 95.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.85% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.72% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.35% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.05% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.46% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11369858 |
| LOTUS | LTS0229134 |
| wikiData | Q77376837 |