1(alpha)-O-methyl-2-(N-acetyl)glucosamine-6-O-phosphate-1(alpha)-2-(N-acetyl)glucosamine
| Internal ID | b9d28cf3-9d64-4fd9-bc45-e4203242a0ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Hexose phosphates |
| IUPAC Name | [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H31N2O14P/c1-6(21)18-10-14(25)13(24)9(32-16(10)29-3)5-30-34(27,28)33-17-11(19-7(2)22)15(26)12(23)8(4-20)31-17/h8-17,20,23-26H,4-5H2,1-3H3,(H,18,21)(H,19,22)(H,27,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-/m1/s1 |
| InChI Key | VWRPFZQKINGRKQ-DWMMBOKHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H31N2O14P |
| Molecular Weight | 518.40 g/mol |
| Exact Mass | 518.15129066 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -4.34 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9924 | 99.24% |
| Caco-2 | - | 0.8874 | 88.74% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6375 | 63.75% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.7027 | 70.27% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9276 | 92.76% |
| P-glycoprotein inhibitior | - | 0.5564 | 55.64% |
| P-glycoprotein substrate | - | 0.7957 | 79.57% |
| CYP3A4 substrate | + | 0.6045 | 60.45% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.7311 | 73.11% |
| CYP2C9 inhibition | - | 0.8458 | 84.58% |
| CYP2C19 inhibition | - | 0.8498 | 84.98% |
| CYP2D6 inhibition | - | 0.8983 | 89.83% |
| CYP1A2 inhibition | - | 0.8759 | 87.59% |
| CYP2C8 inhibition | - | 0.8479 | 84.79% |
| CYP inhibitory promiscuity | - | 0.9043 | 90.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5702 | 57.02% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6830 | 68.30% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6398 | 63.98% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7122 | 71.22% |
| Acute Oral Toxicity (c) | III | 0.5204 | 52.04% |
| Estrogen receptor binding | + | 0.6210 | 62.10% |
| Androgen receptor binding | - | 0.5199 | 51.99% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | - | 0.5374 | 53.74% |
| Aromatase binding | + | 0.5932 | 59.32% |
| PPAR gamma | + | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.6451 | 64.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7734 | 77.34% |
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 | 96.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.72% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.21% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.21% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.79% | 81.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.60% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.34% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.92% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.35% | 85.14% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.13% | 87.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.79% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.62% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.92% | 97.29% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.22% | 97.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.15% | 91.24% |
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 | 10951413 |
| LOTUS | LTS0187390 |
| wikiData | Q77564390 |