N-acetyl-beta-muramic acid 6-phosphate
| Internal ID | bca0fa58-e181-457c-8618-add4e0241847 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars |
| IUPAC Name | (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid |
| SMILES (Canonical) | CC(C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O)C |
| SMILES (Isomeric) | C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C |
| InChI | InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1 |
| InChI Key | NMEMTQKUEVNSPV-YVNCZSHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20NO11P |
| Molecular Weight | 373.25 g/mol |
| Exact Mass | 373.07739745 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -2.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-beta-D-glucopyranose |
| (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid |
| CHEBI:47967 |
| C19770 |
| Q27120886 |
| 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate) |
| 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate) |
| J79 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9898 | 98.98% |
| Caco-2 | - | 0.9010 | 90.10% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7268 | 72.68% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.7561 | 75.61% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | - | 0.8505 | 85.05% |
| P-glycoprotein substrate | - | 0.7690 | 76.90% |
| CYP3A4 substrate | + | 0.5739 | 57.39% |
| CYP2C9 substrate | - | 0.6119 | 61.19% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9554 | 95.54% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.8774 | 87.74% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | - | 0.8892 | 88.92% |
| CYP inhibitory promiscuity | - | 0.9627 | 96.27% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6460 | 64.60% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9831 | 98.31% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6579 | 65.79% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5132 | 51.32% |
| skin sensitisation | - | 0.8572 | 85.72% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5820 | 58.20% |
| Acute Oral Toxicity (c) | III | 0.5166 | 51.66% |
| Estrogen receptor binding | - | 0.5053 | 50.53% |
| Androgen receptor binding | - | 0.6598 | 65.98% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | - | 0.5470 | 54.70% |
| Aromatase binding | - | 0.6519 | 65.19% |
| PPAR gamma | - | 0.5087 | 50.87% |
| Honey bee toxicity | - | 0.7430 | 74.30% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6322 | 63.22% |
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 | 97.21% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.13% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.29% | 94.73% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 90.67% | 97.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.13% | 92.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.71% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.22% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.47% | 94.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.10% | 87.67% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.79% | 97.06% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.61% | 81.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.15% | 94.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.51% | 97.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.93% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.63% | 82.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.62% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.99% | 96.38% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.47% | 80.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 23657859 |
| LOTUS | LTS0271611 |
| wikiData | Q27120886 |