N-(12-methyl-10-oxobutyl)-L-tyrosine methyl ester
| Internal ID | 2f3f8c48-e334-4a88-bbf2-41541ced788a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | methyl (2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoate |
| SMILES (Canonical) | CC(C)CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC |
| SMILES (Isomeric) | CC(C)CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC |
| InChI | InChI=1S/C15H21NO4/c1-10(2)8-14(18)16-13(15(19)20-3)9-11-4-6-12(17)7-5-11/h4-7,10,13,17H,8-9H2,1-3H3,(H,16,18)/t13-/m0/s1 |
| InChI Key | CIPVSBIYLZYJNI-ZDUSSCGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H21NO4 |
| Molecular Weight | 279.33 g/mol |
| Exact Mass | 279.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.7476 | 74.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8045 | 80.45% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7044 | 70.44% |
| P-glycoprotein inhibitior | - | 0.8935 | 89.35% |
| P-glycoprotein substrate | - | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | + | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.8463 | 84.63% |
| CYP2C9 inhibition | - | 0.5959 | 59.59% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | - | 0.8780 | 87.80% |
| CYP2C8 inhibition | - | 0.6830 | 68.30% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7576 | 75.76% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.8772 | 87.72% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4791 | 47.91% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.9402 | 94.02% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6299 | 62.99% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4571 | 45.71% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | - | 0.8453 | 84.53% |
| Androgen receptor binding | + | 0.5917 | 59.17% |
| Thyroid receptor binding | - | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | - | 0.5623 | 56.23% |
| Aromatase binding | - | 0.5419 | 54.19% |
| PPAR gamma | - | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.9030 | 90.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7604 | 76.04% |
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 | 98.92% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.17% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.61% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.61% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.23% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.74% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.73% | 99.15% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.45% | 93.04% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.39% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.63% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 81.70% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.56% | 97.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.21% | 90.93% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.06% | 91.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.45% | 89.33% |
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 | 146682587 |
| LOTUS | LTS0256043 |
| wikiData | Q104960097 |