N-acetyl-D-hexosamine 1-phosphate
| Internal ID | 809c7c2c-72e4-4d3e-9ee3-c02600d26de4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O |
| SMILES (Isomeric) | CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O |
| InChI | InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16) |
| InChI Key | FZLJPEPAYPUMMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H16NO9P |
| Molecular Weight | 301.19 g/mol |
| Exact Mass | 301.05626809 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -2.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| N-acetyl-D-hexosamine 1-phosphate |
| [3-acetylamino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid |
| SCHEMBL15334201 |
| CHEBI:52079 |
| 2-acetamido-2-deoxy-1-O-phosphonohexopyranose |
| Q27123159 |
| 2-acetamido-2-deoxy-D-hexopyranose 1-(dihydrogen phosphate) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9907 | 99.07% |
| Caco-2 | - | 0.8896 | 88.96% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.6947 | 69.47% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein substrate | - | 0.9030 | 90.30% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.9690 | 96.90% |
| CYP2C9 inhibition | - | 0.9040 | 90.40% |
| CYP2C19 inhibition | - | 0.8807 | 88.07% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8939 | 89.39% |
| CYP2C8 inhibition | - | 0.9400 | 94.00% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.9933 | 99.33% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6370 | 63.70% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6318 | 63.18% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7743 | 77.43% |
| Acute Oral Toxicity (c) | III | 0.5134 | 51.34% |
| Estrogen receptor binding | - | 0.5805 | 58.05% |
| Androgen receptor binding | - | 0.7613 | 76.13% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | - | 0.5829 | 58.29% |
| Aromatase binding | - | 0.7678 | 76.78% |
| PPAR gamma | - | 0.5595 | 55.95% |
| Honey bee toxicity | - | 0.6900 | 69.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7899 | 78.99% |
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 | 96.60% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.25% | 81.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.79% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.37% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.36% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.01% | 92.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.52% | 87.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.82% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.32% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.62% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 900 |
| LOTUS | LTS0249390 |
| wikiData | Q27123159 |