2-acetamido-3-(3,4-dihydroxyphenyl)propanoic Acid
| Internal ID | 95da1ab9-9302-43c4-a861-ddfe9af95e8f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 2-acetamido-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO5/c1-6(13)12-8(11(16)17)4-7-2-3-9(14)10(15)5-7/h2-3,5,8,14-15H,4H2,1H3,(H,12,13)(H,16,17) |
| InChI Key | RGCLHVKCJVVHLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13NO5 |
| Molecular Weight | 239.22 g/mol |
| Exact Mass | 239.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| AKOS010302447 |
| Z2791983544 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7834 | 78.34% |
| Caco-2 | - | 0.9539 | 95.39% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7442 | 74.42% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.9919 | 99.19% |
| P-glycoprotein substrate | - | 0.8544 | 85.44% |
| CYP3A4 substrate | - | 0.6234 | 62.34% |
| CYP2C9 substrate | + | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.9579 | 95.79% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.9383 | 93.83% |
| CYP2D6 inhibition | - | 0.9675 | 96.75% |
| CYP1A2 inhibition | - | 0.9452 | 94.52% |
| CYP2C8 inhibition | - | 0.9495 | 94.95% |
| CYP inhibitory promiscuity | - | 0.9637 | 96.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6407 | 64.07% |
| Carcinogenicity (trinary) | Non-required | 0.7464 | 74.64% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.8267 | 82.67% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7256 | 72.56% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | - | 0.7233 | 72.33% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6079 | 60.79% |
| Acute Oral Toxicity (c) | III | 0.7544 | 75.44% |
| Estrogen receptor binding | - | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.5701 | 57.01% |
| Thyroid receptor binding | - | 0.8204 | 82.04% |
| Glucocorticoid receptor binding | - | 0.7174 | 71.74% |
| Aromatase binding | - | 0.8013 | 80.13% |
| PPAR gamma | - | 0.8234 | 82.34% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7762 | 77.62% |
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 | 97.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.84% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.50% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.88% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.49% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.40% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.20% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.16% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.13% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.10% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10444252 |
| LOTUS | LTS0018562 |
| wikiData | Q104196564 |