Tyr-FMDP
| Internal ID | 846747dc-e5e0-4d06-a705-0c1061646fd0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/b7-6+/t12-,13?/m0/s1 |
| InChI Key | GHFSCLVMNYRWQP-LOJZCDLVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H21N3O7 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.13795002 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CHEBI:74501 |
| Q27144697 |
| L-tyrosyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine |
| 2-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino}-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoic acid |
| 3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoylamino]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8915 | 89.15% |
| Caco-2 | - | 0.8548 | 85.48% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6153 | 61.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.7365 | 73.65% |
| P-glycoprotein inhibitior | - | 0.8052 | 80.52% |
| P-glycoprotein substrate | - | 0.5672 | 56.72% |
| CYP3A4 substrate | + | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.9472 | 94.72% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.8566 | 85.66% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.5065 | 50.65% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7521 | 75.21% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9679 | 96.79% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4943 | 49.43% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6951 | 69.51% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.7097 | 70.97% |
| Estrogen receptor binding | - | 0.4898 | 48.98% |
| Androgen receptor binding | + | 0.5815 | 58.15% |
| Thyroid receptor binding | - | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | - | 0.6628 | 66.28% |
| PPAR gamma | - | 0.4893 | 48.93% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6574 | 65.74% |
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 | 99.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.88% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.59% | 90.20% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.65% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.22% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.02% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.95% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.17% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.56% | 96.95% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.78% | 91.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.95% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.82% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.19% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.40% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.61% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 6475741 |
| LOTUS | LTS0006906 |
| wikiData | Q27144697 |