N-Acetyl-L-histidine
| Internal ID | 52d3e9cf-ed72-4b6b-be53-1621ca119a0a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 |
| InChI Key | KBOJOGQFRVVWBH-ZETCQYMHSA-N |
| Popularity | 239 references in papers |
| Molecular Formula | C8H11N3O3 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.08004122 g/mol |
| Topological Polar Surface Area (TPSA) | 95.10 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| N-Acetylhistidine |
| 2497-02-1 |
| (S)-2-ACETAMIDO-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID |
| N2-Acetylhistidine |
| L-Histidine, N-acetyl- |
| (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid |
| Histidine, N-acetyl-, L- |
| K9T7JPU4ML |
| N(2)-acetyl-L-histidine |
| N-Acetyl-L-histidine Monohydrate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8630 | 86.30% |
| Caco-2 | - | 0.8670 | 86.70% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | - | 0.3497 | 34.97% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9628 | 96.28% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.7916 | 79.16% |
| CYP3A4 substrate | - | 0.6315 | 63.15% |
| CYP2C9 substrate | + | 0.5398 | 53.98% |
| CYP2D6 substrate | - | 0.8987 | 89.87% |
| CYP3A4 inhibition | - | 0.8805 | 88.05% |
| CYP2C9 inhibition | - | 0.9367 | 93.67% |
| CYP2C19 inhibition | - | 0.9426 | 94.26% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.9148 | 91.48% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7842 | 78.42% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6462 | 64.62% |
| skin sensitisation | - | 0.9169 | 91.69% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8855 | 88.55% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | - | 0.8849 | 88.49% |
| Androgen receptor binding | - | 0.8138 | 81.38% |
| Thyroid receptor binding | - | 0.9019 | 90.19% |
| Glucocorticoid receptor binding | - | 0.6465 | 64.65% |
| Aromatase binding | - | 0.5532 | 55.32% |
| PPAR gamma | - | 0.7319 | 73.19% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7974 | 79.74% |
| Fish aquatic toxicity | - | 0.8576 | 85.76% |
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 | 95.68% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.95% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.77% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.83% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.67% | 92.29% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.41% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.04% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.76% | 93.56% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 80.69% | 88.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.19% | 96.00% |
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 | 75619 |
| LOTUS | LTS0239236 |
| wikiData | Q105208258 |