2-[(2-Acetamido-3-methylpentanoyl)-methylamino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 2488dfae-4670-4a5f-9e2e-4dfc64b429ca |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N2O5/c1-5-11(2)16(19-12(3)21)17(23)20(4)15(18(24)25)10-13-6-8-14(22)9-7-13/h6-9,11,15-16,22H,5,10H2,1-4H3,(H,19,21)(H,24,25) |
| InChI Key | QNVPGMVRAOKATO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26N2O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[(2-Acetamido-3-methylpentanoyl)-methylamino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-acetamido-3-methylpentanoyl-methylamino-3-4-hydroxyphenylpropanoic-acid.jpg "2D Structure of 2-[(2-Acetamido-3-methylpentanoyl)-methylamino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9084 | 90.84% |
| Caco-2 | + | 0.5216 | 52.16% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6351 | 63.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6272 | 62.72% |
| P-glycoprotein inhibitior | - | 0.7274 | 72.74% |
| P-glycoprotein substrate | + | 0.6270 | 62.70% |
| CYP3A4 substrate | + | 0.5201 | 52.01% |
| CYP2C9 substrate | + | 0.6457 | 64.57% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.8407 | 84.07% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.8032 | 80.32% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.8915 | 89.15% |
| CYP2C8 inhibition | - | 0.8256 | 82.56% |
| CYP inhibitory promiscuity | - | 0.9708 | 97.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6613 | 66.13% |
| Carcinogenicity (trinary) | Non-required | 0.6584 | 65.84% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9885 | 98.85% |
| Skin irritation | - | 0.8048 | 80.48% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3649 | 36.49% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6087 | 60.87% |
| skin sensitisation | - | 0.9073 | 90.73% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6462 | 64.62% |
| Nephrotoxicity | - | 0.5802 | 58.02% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | + | 0.6253 | 62.53% |
| Androgen receptor binding | - | 0.5441 | 54.41% |
| Thyroid receptor binding | + | 0.5284 | 52.84% |
| Glucocorticoid receptor binding | - | 0.5327 | 53.27% |
| Aromatase binding | - | 0.7137 | 71.37% |
| PPAR gamma | - | 0.7341 | 73.41% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8961 | 89.61% |
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 | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.87% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.24% | 90.20% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.98% | 93.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.95% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.69% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.86% | 94.73% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.20% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.93% | 95.50% |
| CHEMBL1944 | P08473 | Neprilysin | 84.20% | 92.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.68% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.99% | 91.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.24% | 95.89% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.18% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162955724 |
| LOTUS | LTS0212237 |
| wikiData | Q104196013 |