L-4-hydroxyglutamate semialdehyde
| Internal ID | 86bcf0ed-1b7e-4bb9-a92f-e2c4443603d7 |
| 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,4R)-2-amino-4-hydroxy-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 |
| InChI Key | XCXUZPXOFFRGGP-DMTCNVIQSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C5H9NO4 |
| Molecular Weight | 147.13 g/mol |
| Exact Mass | 147.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -1.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| L-4-hydroxyglutamic semialdehyde |
| (2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid |
| (4R)-4-hydroxy-5-oxo-L-norvaline |
| C05938 |
| CHEBI:27809 |
| DTXSID901344264 |
| AKOS006338643 |
| 106454-68-6 |
| 4-amino-3,4-dideoxy-D-erythro-penturonic acid |
| Q27103349 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6481 | 64.81% |
| Caco-2 | - | 0.9286 | 92.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4236 | 42.36% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9017 | 90.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9718 | 97.18% |
| CYP3A4 substrate | - | 0.7716 | 77.16% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.7638 | 76.38% |
| CYP3A4 inhibition | - | 0.9365 | 93.65% |
| CYP2C9 inhibition | - | 0.9532 | 95.32% |
| CYP2C19 inhibition | - | 0.9579 | 95.79% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.9580 | 95.80% |
| CYP2C8 inhibition | - | 0.9771 | 97.71% |
| CYP inhibitory promiscuity | - | 0.9952 | 99.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.7333 | 73.33% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8430 | 84.30% |
| Skin irritation | - | 0.8409 | 84.09% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8547 | 85.47% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9343 | 93.43% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8435 | 84.35% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | - | 0.8742 | 87.42% |
| Androgen receptor binding | - | 0.8104 | 81.04% |
| Thyroid receptor binding | - | 0.8491 | 84.91% |
| Glucocorticoid receptor binding | - | 0.7106 | 71.06% |
| Aromatase binding | - | 0.8958 | 89.58% |
| PPAR gamma | - | 0.8679 | 86.79% |
| Honey bee toxicity | - | 0.9353 | 93.53% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.9611 | 96.11% |
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 | 93.95% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.66% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.21% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.81% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.25% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 440851 |
| LOTUS | LTS0059138 |
| wikiData | Q27103349 |