(2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate
| Internal ID | 4eca7c9d-7f9a-48bc-a58e-4d047e507c95 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])O |
| SMILES (Isomeric) | C1=CC(=CC=C1C[C@@H](C(=O)[O-])[NH3+])O |
| InChI | InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 |
| InChI Key | OUYCCCASQSFEME-QMMMGPOBSA-N |
| Popularity | 334 references in papers |
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.19 g/mol |
| Exact Mass | 181.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| L-tyrosine zwitterion |
| CHEBI:58315 |
| (2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5662 | 56.62% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.8663 | 86.63% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | - | 0.9927 | 99.27% |
| P-glycoprotein substrate | - | 0.9280 | 92.80% |
| CYP3A4 substrate | - | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 0.6136 | 61.36% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.9691 | 96.91% |
| CYP2C9 inhibition | - | 0.9777 | 97.77% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.9486 | 94.86% |
| CYP2C8 inhibition | - | 0.8054 | 80.54% |
| CYP inhibitory promiscuity | - | 0.9562 | 95.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6458 | 64.58% |
| Carcinogenicity (trinary) | Non-required | 0.7274 | 72.74% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.6277 | 62.77% |
| Skin irritation | - | 0.5201 | 52.01% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8311 | 83.11% |
| Micronuclear | + | 0.7474 | 74.74% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5801 | 58.01% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6726 | 67.26% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | - | 0.9338 | 93.38% |
| Androgen receptor binding | - | 0.5573 | 55.73% |
| Thyroid receptor binding | - | 0.8761 | 87.61% |
| Glucocorticoid receptor binding | - | 0.7793 | 77.93% |
| Aromatase binding | - | 0.9025 | 90.25% |
| PPAR gamma | - | 0.7324 | 73.24% |
| Honey bee toxicity | - | 0.9110 | 91.10% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5698 | 56.98% |
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 | 94.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.23% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.66% | 97.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.81% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.66% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.96% | 95.56% |
| CHEMBL1944 | P08473 | Neprilysin | 81.79% | 92.63% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.87% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.74% | 100.00% |
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