(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
| Internal ID | 4d442654-1a58-44b8-9135-869674574d18 |
| 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-(3,4-dihydroxyphenyl)propanoate |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)[O-])[NH3+])O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])O)O |
| InChI | InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 |
| InChI Key | WTDRDQBEARUVNC-LURJTMIESA-N |
| Popularity | 86 references in papers |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| L-dihydroxy-phenylalanine |
| (2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate |
| CHEBI:57504 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8414 | 84.14% |
| Caco-2 | - | 0.9372 | 93.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4454 | 44.54% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.9575 | 95.75% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9162 | 91.62% |
| P-glycoprotein inhibitior | - | 0.9946 | 99.46% |
| P-glycoprotein substrate | - | 0.9589 | 95.89% |
| CYP3A4 substrate | - | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8148 | 81.48% |
| CYP3A4 inhibition | - | 0.9571 | 95.71% |
| CYP2C9 inhibition | - | 0.9629 | 96.29% |
| CYP2C19 inhibition | - | 0.9428 | 94.28% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.9205 | 92.05% |
| CYP2C8 inhibition | - | 0.8907 | 89.07% |
| CYP inhibitory promiscuity | - | 0.9559 | 95.59% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.7814 | 78.14% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.7199 | 71.99% |
| Skin irritation | - | 0.5988 | 59.88% |
| Skin corrosion | - | 0.9038 | 90.38% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8122 | 81.22% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5495 | 54.95% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7837 | 78.37% |
| Acute Oral Toxicity (c) | III | 0.7182 | 71.82% |
| Estrogen receptor binding | - | 0.9124 | 91.24% |
| Androgen receptor binding | + | 0.6384 | 63.84% |
| Thyroid receptor binding | - | 0.7859 | 78.59% |
| Glucocorticoid receptor binding | - | 0.7387 | 73.87% |
| Aromatase binding | - | 0.9480 | 94.80% |
| PPAR gamma | - | 0.6168 | 61.68% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7018 | 70.18% |
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 | 94.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.77% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.65% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.99% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.00% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.54% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.83% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.69% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6971033 |
| NPASS | NPC161593 |
| ChEMBL | CHEMBL1009 |