gamma-Glutamyl-gamma-aminobutyraldehyde
| Internal ID | f8f76b0a-f524-463d-bcd8-7ee59152d793 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-2-amino-5-oxo-5-(4-oxobutylamino)pentanoic acid |
| SMILES (Canonical) | C(CC=O)CNC(=O)CCC(C(=O)O)N |
| SMILES (Isomeric) | C(CC=O)CNC(=O)CC[C@@H](C(=O)O)N |
| InChI | InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1 |
| InChI Key | JZNLEPLZUABCSQ-ZETCQYMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H16N2O4 |
| Molecular Weight | 216.23 g/mol |
| Exact Mass | 216.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -0.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| N-(4-oxobutyl)-L-glutamine |
| gamma-glutamyl-gamma-aminobutanal |
| gamma-glutamyl-gamma-butyraldehyde |
| SCHEMBL2928344 |
| CHEBI:61521 |
| DTXSID001344229 |
| Q27131113 |
| (2S)-2-amino-5-oxo-5-(4-oxobutylamino)pentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6201 | 62.01% |
| Caco-2 | - | 0.9659 | 96.59% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.7140 | 71.40% |
| CYP3A4 substrate | - | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.7892 | 78.92% |
| CYP3A4 inhibition | - | 0.9183 | 91.83% |
| CYP2C9 inhibition | - | 0.9660 | 96.60% |
| CYP2C19 inhibition | - | 0.9581 | 95.81% |
| CYP2D6 inhibition | - | 0.9587 | 95.87% |
| CYP1A2 inhibition | - | 0.9641 | 96.41% |
| CYP2C8 inhibition | - | 0.9679 | 96.79% |
| CYP inhibitory promiscuity | - | 0.9950 | 99.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7072 | 70.72% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9736 | 97.36% |
| Skin irritation | - | 0.9055 | 90.55% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6813 | 68.13% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9605 | 96.05% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7182 | 71.82% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8219 | 82.19% |
| Acute Oral Toxicity (c) | III | 0.5063 | 50.63% |
| Estrogen receptor binding | - | 0.7093 | 70.93% |
| Androgen receptor binding | - | 0.8713 | 87.13% |
| Thyroid receptor binding | - | 0.7154 | 71.54% |
| Glucocorticoid receptor binding | - | 0.7364 | 73.64% |
| Aromatase binding | - | 0.7324 | 73.24% |
| PPAR gamma | - | 0.5666 | 56.66% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.8179 | 81.79% |
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 | 97.21% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.79% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.70% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.29% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.82% | 90.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.08% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.33% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.05% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.96% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.67% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.19% | 97.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.68% | 95.17% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 84.45% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.22% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.34% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.04% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.72% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.19% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.00% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23724544 |
| LOTUS | LTS0252760 |
| wikiData | Q27131113 |