N-Acetyl-D-glucosaminyl-(1-4)-N-acetylmuramic Acid
| Internal ID | 425aa91c-069d-4be5-89f6-f01e8935924d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars |
| IUPAC Name | 2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)18(30)32-10(5-23)15(16)34-19-11(20-7(2)24)14(27)13(26)9(4-22)33-19/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29) |
| InChI Key | WQKIVDUWFNRJHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32N2O13 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.19043908 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -4.61 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| 41137-10-4 |
| 2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid |
| (NAG)(NAM)-None |
| AKOS030255360 |
| AB53670 |
| FT-0661247 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9919 | 99.19% |
| Caco-2 | - | 0.8964 | 89.64% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6352 | 63.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3440 | 34.40% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7182 | 71.82% |
| P-glycoprotein inhibitior | - | 0.6467 | 64.67% |
| P-glycoprotein substrate | - | 0.7753 | 77.53% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8596 | 85.96% |
| CYP2C9 inhibition | - | 0.9191 | 91.91% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.9609 | 96.09% |
| CYP2C8 inhibition | - | 0.8915 | 89.15% |
| CYP inhibitory promiscuity | - | 0.8776 | 87.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6580 | 65.80% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.8367 | 83.67% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4856 | 48.56% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5484 | 54.84% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6077 | 60.77% |
| Acute Oral Toxicity (c) | III | 0.5229 | 52.29% |
| Estrogen receptor binding | + | 0.6765 | 67.65% |
| Androgen receptor binding | - | 0.5142 | 51.42% |
| Thyroid receptor binding | + | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | - | 0.5842 | 58.42% |
| Aromatase binding | + | 0.5447 | 54.47% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8653 | 86.53% |
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 | 97.30% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.89% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.86% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.84% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.36% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.26% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.26% | 97.06% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.76% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.26% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13787036 |
| LOTUS | LTS0210814 |
| wikiData | Q105310760 |