(2S)-2-amino-6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid
| Internal ID | 1a3a5f9a-429a-4145-b5de-ee8ce8bc32c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-amino-6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18N4O3/c13-10(12(18)19)3-1-2-6-15-11(17)5-4-9-7-14-8-16-9/h4-5,7-8,10H,1-3,6,13H2,(H,14,16)(H,15,17)(H,18,19)/b5-4+/t10-/m0/s1 |
| InChI Key | AKKJTDUPURYGPZ-YEZKRMTDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18N4O3 |
| Molecular Weight | 266.30 g/mol |
| Exact Mass | 266.13789045 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-amino-6-e-3-1h-imidazol-5-ylprop-2-enoylaminohexanoic-acid.jpg "2D Structure of (2S)-2-amino-6-[[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | - | 0.6445 | 64.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5965 | 59.65% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9809 | 98.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6524 | 65.24% |
| P-glycoprotein inhibitior | - | 0.9632 | 96.32% |
| P-glycoprotein substrate | - | 0.5426 | 54.26% |
| CYP3A4 substrate | - | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.9247 | 92.47% |
| CYP2C19 inhibition | - | 0.9235 | 92.35% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8823 | 88.23% |
| CYP2C8 inhibition | - | 0.7610 | 76.10% |
| CYP inhibitory promiscuity | - | 0.9863 | 98.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4053 | 40.53% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9078 | 90.78% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9151 | 91.51% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9433 | 94.33% |
| Acute Oral Toxicity (c) | III | 0.6591 | 65.91% |
| Estrogen receptor binding | - | 0.5738 | 57.38% |
| Androgen receptor binding | - | 0.5946 | 59.46% |
| Thyroid receptor binding | - | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | - | 0.7124 | 71.24% |
| Aromatase binding | - | 0.5602 | 56.02% |
| PPAR gamma | + | 0.5198 | 51.98% |
| Honey bee toxicity | - | 0.9143 | 91.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.8042 | 80.42% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.35% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.60% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.30% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.92% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.25% | 89.34% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.90% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.36% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.80% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.10% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.79% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.28% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21777527 |
| LOTUS | LTS0160137 |
| wikiData | Q104913697 |