2-amino-4-[[5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
| Internal ID | e8358ca4-dc9d-47d4-9c75-d0020c643f46 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | 2-amino-4-[[5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22) |
| InChI Key | PBGMXJHSCOZVQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22N4O5S |
| Molecular Weight | 346.41 g/mol |
| Exact Mass | 346.13109099 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-amino-4-[[5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-4-5-2-carboxy-2-trimethylazaniumylethyl-1h-imidazol-2-ylsulfanyl-3-hydroxybutanoate.jpg "2D Structure of 2-amino-4-[[5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8037 | 80.37% |
| Caco-2 | - | 0.8270 | 82.70% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6731 | 67.31% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7422 | 74.22% |
| P-glycoprotein inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein substrate | - | 0.6709 | 67.09% |
| CYP3A4 substrate | - | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.8013 | 80.13% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.9597 | 95.97% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.8267 | 82.67% |
| CYP2C8 inhibition | - | 0.6491 | 64.91% |
| CYP inhibitory promiscuity | - | 0.9908 | 99.08% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5140 | 51.40% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9424 | 94.24% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5444 | 54.44% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8990 | 89.90% |
| Acute Oral Toxicity (c) | III | 0.5768 | 57.68% |
| Estrogen receptor binding | - | 0.7180 | 71.80% |
| Androgen receptor binding | - | 0.6483 | 64.83% |
| Thyroid receptor binding | + | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | - | 0.6426 | 64.26% |
| Aromatase binding | - | 0.5395 | 53.95% |
| PPAR gamma | + | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5966 | 59.66% |
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 | 98.39% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.10% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.96% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.55% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.21% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.06% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.68% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.58% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.35% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.48% | 90.71% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.78% | 95.48% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.05% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155898100 |
| LOTUS | LTS0145975 |
| wikiData | Q104250827 |