3-Formyl-L-tyrosine
| Internal ID | cd96ce58-4bc5-4277-a79c-814a38c04699 |
| 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-amino-3-(3-formyl-4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,5,8,13H,4,11H2,(H,14,15)/t8-/m0/s1 |
| InChI Key | MYVUDDGZMPQJEZ-QMMMGPOBSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C10H11NO4 |
| Molecular Weight | 209.20 g/mol |
| Exact Mass | 209.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 3-Formyltyrosine |
| (2S)-2-Amino-3-(3-formyl-4-hydroxyphenyl)propanoic acid |
| 3-Formyl-L-tyrosine |
| SCHEMBL5833111 |
| EN300-755114 |
| (2S)-2-Amino-3-(3-formyl-4-hydroxyphenyl)propanoicacid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.7539 | 75.39% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4738 | 47.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | - | 0.9918 | 99.18% |
| P-glycoprotein substrate | - | 0.9401 | 94.01% |
| CYP3A4 substrate | - | 0.7260 | 72.60% |
| CYP2C9 substrate | - | 0.6376 | 63.76% |
| CYP2D6 substrate | - | 0.8241 | 82.41% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | - | 0.9781 | 97.81% |
| CYP2C19 inhibition | - | 0.9620 | 96.20% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.9568 | 95.68% |
| CYP2C8 inhibition | - | 0.7503 | 75.03% |
| CYP inhibitory promiscuity | - | 0.9937 | 99.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6932 | 69.32% |
| Carcinogenicity (trinary) | Non-required | 0.7594 | 75.94% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | + | 0.5522 | 55.22% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8830 | 88.30% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.4811 | 48.11% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8831 | 88.31% |
| Acute Oral Toxicity (c) | III | 0.7974 | 79.74% |
| Estrogen receptor binding | - | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.5306 | 53.06% |
| Thyroid receptor binding | - | 0.7794 | 77.94% |
| Glucocorticoid receptor binding | - | 0.7015 | 70.15% |
| Aromatase binding | - | 0.8912 | 89.12% |
| PPAR gamma | - | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.9483 | 94.83% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.7054 | 70.54% |
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 | 96.14% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.29% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.49% | 92.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.43% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.73% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.50% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.56% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.03% | 97.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.94% | 91.49% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.99% | 99.35% |
| CHEMBL3194 | P02766 | Transthyretin | 84.71% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.69% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.42% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.37% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45258891 |
| LOTUS | LTS0259194 |
| wikiData | Q77521642 |