beta-Muramic acid
| Internal ID | 4bf426e9-242a-4d3c-b55b-4b48d1bc9e0d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives |
| IUPAC Name | (2R)-2-[(2R,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1 |
| InChI Key | MSFSPUZXLOGKHJ-KTZFPWNASA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C9H17NO7 |
| Molecular Weight | 251.23 g/mol |
| Exact Mass | 251.10050188 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -4.60 |
| Atomic LogP (AlogP) | -2.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose |
| D-Glucopyranose, 2-amino-3-O-(1-carboxyethyl)-2-deoxy-, (R)- |
| 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose |
| SCHEMBL16241534 |
| CHEBI:44312 |
| Q27120551 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9623 | 96.23% |
| Caco-2 | - | 0.9455 | 94.55% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4071 | 40.71% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein inhibitior | - | 0.9569 | 95.69% |
| P-glycoprotein substrate | - | 0.9325 | 93.25% |
| CYP3A4 substrate | - | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.9736 | 97.36% |
| CYP2C9 inhibition | - | 0.9290 | 92.90% |
| CYP2C19 inhibition | - | 0.9092 | 90.92% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.9329 | 93.29% |
| CYP2C8 inhibition | - | 0.9505 | 95.05% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.8569 | 85.69% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.7991 | 79.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8078 | 80.78% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | IV | 0.5664 | 56.64% |
| Estrogen receptor binding | - | 0.8034 | 80.34% |
| Androgen receptor binding | - | 0.7566 | 75.66% |
| Thyroid receptor binding | + | 0.5193 | 51.93% |
| Glucocorticoid receptor binding | - | 0.5367 | 53.67% |
| Aromatase binding | - | 0.7855 | 78.55% |
| PPAR gamma | - | 0.6495 | 64.95% |
| Honey bee toxicity | - | 0.9185 | 91.85% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8134 | 81.34% |
| Fish aquatic toxicity | - | 0.9623 | 96.23% |
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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.14% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.60% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.95% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.57% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 446972 |
| LOTUS | LTS0110083 |
| wikiData | Q27120551 |