L-methionine sulfoxide
| Internal ID | 1bd80469-000c-4509-9543-0f2a66b97815 |
| 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)-2-amino-4-methylsulfinylbutanoic acid |
| SMILES (Canonical) | CS(=O)CCC(C(=O)O)N |
| SMILES (Isomeric) | CS(=O)CC[C@@H](C(=O)O)N |
| InChI | InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 |
| InChI Key | QEFRNWWLZKMPFJ-YGVKFDHGSA-N |
| Popularity | 676 references in papers |
| Molecular Formula | C5H11NO3S |
| Molecular Weight | 165.21 g/mol |
| Exact Mass | 165.04596439 g/mol |
| Topological Polar Surface Area (TPSA) | 99.60 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3226-65-1 |
| H-Met(O)-OH |
| methionine sulfoxide |
| (2S)-2-amino-4-(methylsulfinyl)butanoic acid |
| L-methionine S-oxide |
| Methionine S-oxide |
| Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2S)- |
| (2S)-2-amino-4-methylsulfinylbutanoic acid |
| XN1XVI4B2C |
| (2S)-2-azaniumyl-4-methylsulfinylbutanoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8379 | 83.79% |
| Caco-2 | - | 0.8909 | 89.09% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 0.8454 | 84.54% |
| OATP1B1 inhibitior | + | 0.9700 | 97.00% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein inhibitior | - | 0.9872 | 98.72% |
| P-glycoprotein substrate | - | 0.9560 | 95.60% |
| CYP3A4 substrate | - | 0.7260 | 72.60% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.7771 | 77.71% |
| CYP3A4 inhibition | - | 0.9183 | 91.83% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.9024 | 90.24% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8043 | 80.43% |
| CYP2C8 inhibition | - | 0.9843 | 98.43% |
| CYP inhibitory promiscuity | - | 0.9964 | 99.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5504 | 55.04% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | - | 0.9467 | 94.67% |
| Eye irritation | - | 0.8807 | 88.07% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.8119 | 81.19% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8425 | 84.25% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8590 | 85.90% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7548 | 75.48% |
| Acute Oral Toxicity (c) | III | 0.5562 | 55.62% |
| Estrogen receptor binding | - | 0.9226 | 92.26% |
| Androgen receptor binding | - | 0.8764 | 87.64% |
| Thyroid receptor binding | - | 0.9011 | 90.11% |
| Glucocorticoid receptor binding | - | 0.8121 | 81.21% |
| Aromatase binding | - | 0.9326 | 93.26% |
| PPAR gamma | - | 0.8866 | 88.66% |
| Honey bee toxicity | - | 0.9784 | 97.84% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.7077 | 70.77% |
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 | 96.88% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.93% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.13% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.26% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.88% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 80.31% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 158980 |
| LOTUS | LTS0049917 |
| wikiData | Q27102175 |