2-Amino-3-oxohexanedioic acid
| Internal ID | 67e3d2ca-022e-461d-9a61-5072ea04afe7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-3-oxohexanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12) |
| InChI Key | HXWZRYKURKEOSO-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C6H9NO5 |
| Molecular Weight | 175.14 g/mol |
| Exact Mass | 175.04807239 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 2-Amino-3-oxoadipate |
| 2-amino-3-oxo-hexanedioic acid |
| 2-amino-3-oxoadipic acid |
| a-Amino-ss-ketoadipinsaure |
| C05520 |
| SCHEMBL1332607 |
| CHEBI:28095 |
| LMFA01100036 |
| Q27103500 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6363 | 63.63% |
| Caco-2 | - | 0.9283 | 92.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | - | 0.9902 | 99.02% |
| P-glycoprotein substrate | - | 0.9777 | 97.77% |
| CYP3A4 substrate | - | 0.7689 | 76.89% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | - | 0.8610 | 86.10% |
| CYP2C9 inhibition | - | 0.9620 | 96.20% |
| CYP2C19 inhibition | - | 0.9458 | 94.58% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.8788 | 87.88% |
| CYP2C8 inhibition | - | 0.9884 | 98.84% |
| CYP inhibitory promiscuity | - | 0.9941 | 99.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.6536 | 65.36% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | + | 0.8599 | 85.99% |
| Skin irritation | - | 0.8491 | 84.91% |
| Skin corrosion | + | 0.7519 | 75.19% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7974 | 79.74% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6679 | 66.79% |
| skin sensitisation | - | 0.9667 | 96.67% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8458 | 84.58% |
| Acute Oral Toxicity (c) | III | 0.4758 | 47.58% |
| Estrogen receptor binding | - | 0.9394 | 93.94% |
| Androgen receptor binding | - | 0.9112 | 91.12% |
| Thyroid receptor binding | - | 0.7648 | 76.48% |
| Glucocorticoid receptor binding | - | 0.7543 | 75.43% |
| Aromatase binding | - | 0.9059 | 90.59% |
| PPAR gamma | - | 0.5432 | 54.32% |
| Honey bee toxicity | - | 0.9480 | 94.80% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.9429 | 94.29% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.22% | 90.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.13% | 92.26% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.29% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.03% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.96% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.65% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.58% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 440714 |
| LOTUS | LTS0020348 |
| wikiData | Q27103500 |