N-hydroxy-L-valine
| Internal ID | 099aac43-bb01-44b3-8853-078a932ad3d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | (2S)-2-(hydroxyamino)-3-methylbutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NO |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)O)NO |
| InChI | InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/t4-/m0/s1 |
| InChI Key | PXEKBQAJOBYINU-BYPYZUCNSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C5H11NO3 |
| Molecular Weight | 133.15 g/mol |
| Exact Mass | 133.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| L-Valine, N-hydroxy- |
| N-hydroxyvaline |
| 19944-63-9 |
| SCHEMBL708476 |
| CHEBI:61138 |
| DTXSID601315884 |
| AKOS006380196 |
| C20313 |
| Q27130841 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9148 | 91.48% |
| Caco-2 | - | 0.7202 | 72.02% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5720 | 57.20% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9562 | 95.62% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.9782 | 97.82% |
| CYP3A4 substrate | - | 0.7652 | 76.52% |
| CYP2C9 substrate | + | 0.6755 | 67.55% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | - | 0.9099 | 90.99% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.8555 | 85.55% |
| CYP1A2 inhibition | - | 0.7524 | 75.24% |
| CYP2C8 inhibition | - | 0.9976 | 99.76% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5351 | 53.51% |
| Carcinogenicity (trinary) | Non-required | 0.6628 | 66.28% |
| Eye corrosion | - | 0.9560 | 95.60% |
| Eye irritation | + | 0.9071 | 90.71% |
| Skin irritation | - | 0.6084 | 60.84% |
| Skin corrosion | - | 0.8108 | 81.08% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8154 | 81.54% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6991 | 69.91% |
| skin sensitisation | - | 0.9402 | 94.02% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6643 | 66.43% |
| Estrogen receptor binding | - | 0.9493 | 94.93% |
| Androgen receptor binding | - | 0.8786 | 87.86% |
| Thyroid receptor binding | - | 0.8365 | 83.65% |
| Glucocorticoid receptor binding | - | 0.9013 | 90.13% |
| Aromatase binding | - | 0.8752 | 87.52% |
| PPAR gamma | - | 0.9032 | 90.32% |
| Honey bee toxicity | - | 0.9720 | 97.20% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.6047 | 60.47% |
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 | 94.29% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.34% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.22% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.82% | 90.17% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.94% | 97.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.41% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.51% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22859864 |
| LOTUS | LTS0154286 |
| wikiData | Q27130841 |