N-acetyl-L-2-aminoadipic acid
| Internal ID | a7ddc08e-b6d9-4138-b3b0-52c838f04608 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids |
| IUPAC Name | (2S)-2-acetamidohexanedioic acid |
| SMILES (Canonical) | CC(=O)NC(CCCC(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H](CCCC(=O)O)C(=O)O |
| InChI | InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1 |
| InChI Key | FTTGAAZKBNZDCZ-LURJTMIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H13NO5 |
| Molecular Weight | 203.19 g/mol |
| Exact Mass | 203.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| N-acetyl-L-2-aminoadipic acid |
| (2S)-2-acetamidohexanedioic acid |
| SCHEMBL22612690 |
| CHEBI:31885 |
| Q27114709 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5769 | 57.69% |
| Caco-2 | - | 0.9069 | 90.69% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7694 | 76.94% |
| OATP2B1 inhibitior | - | 0.8367 | 83.67% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | - | 0.9800 | 98.00% |
| P-glycoprotein inhibitior | - | 0.9921 | 99.21% |
| P-glycoprotein substrate | - | 0.8491 | 84.91% |
| CYP3A4 substrate | - | 0.5891 | 58.91% |
| CYP2C9 substrate | + | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.9670 | 96.70% |
| CYP2C9 inhibition | - | 0.9623 | 96.23% |
| CYP2C19 inhibition | - | 0.9696 | 96.96% |
| CYP2D6 inhibition | - | 0.9684 | 96.84% |
| CYP1A2 inhibition | - | 0.8971 | 89.71% |
| CYP2C8 inhibition | - | 0.9943 | 99.43% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6947 | 69.47% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.6200 | 62.00% |
| Skin irritation | - | 0.8851 | 88.51% |
| Skin corrosion | - | 0.7851 | 78.51% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7175 | 71.75% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6995 | 69.95% |
| skin sensitisation | - | 0.9715 | 97.15% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6396 | 63.96% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5394 | 53.94% |
| Acute Oral Toxicity (c) | IV | 0.6475 | 64.75% |
| Estrogen receptor binding | - | 0.8849 | 88.49% |
| Androgen receptor binding | - | 0.9067 | 90.67% |
| Thyroid receptor binding | - | 0.8762 | 87.62% |
| Glucocorticoid receptor binding | - | 0.8747 | 87.47% |
| Aromatase binding | - | 0.8826 | 88.26% |
| PPAR gamma | - | 0.8352 | 83.52% |
| Honey bee toxicity | - | 0.9627 | 96.27% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.8595 | 85.95% |
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 | 96.73% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.82% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.54% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.78% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.64% | 93.56% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.98% | 92.26% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.45% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.85% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.84% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.88% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.50% | 91.11% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.20% | 97.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.50% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.53% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.11% | 97.06% |
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 | 443992 |
| LOTUS | LTS0179897 |
| wikiData | Q27114709 |