beta-D-glucosaminyl-(1->4)-beta-D-glucosamine
| Internal ID | 999ab39f-5393-4346-9c5b-c6840ae39c96 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)O)CO)N)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O)CO)N)O)O)O |
| InChI | InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 |
| InChI Key | QLTSDROPCWIKKY-PMCTYKHCSA-N |
| Popularity | 218 references in papers |
| Molecular Formula | C12H24N2O9 |
| Molecular Weight | 340.33 g/mol |
| Exact Mass | 340.14818035 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -5.46 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| 148411-57-8 |
| 77224-08-9 |
| (2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol |
| 2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose |
| (2R,3R,4R,5S,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol |
| b-D-Glucopyranose,2-amino-4-O-(2-amino-2-deoxy-b-D-glucopyranosyl)-2-deoxy- |
| SCHEMBL186177 |
| CHEBI:50677 |
| DTXSID80584131 |
| AKOS037515792 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9905 | 99.05% |
| Caco-2 | - | 0.9437 | 94.37% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.9571 | 95.71% |
| Subcellular localzation | Lysosomes | 0.4138 | 41.38% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | - | 0.9172 | 91.72% |
| P-glycoprotein substrate | - | 0.9595 | 95.95% |
| CYP3A4 substrate | - | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8059 | 80.59% |
| CYP3A4 inhibition | - | 0.9703 | 97.03% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.8681 | 86.81% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.9128 | 91.28% |
| CYP2C8 inhibition | - | 0.9024 | 90.24% |
| CYP inhibitory promiscuity | - | 0.8921 | 89.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.8378 | 83.78% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4271 | 42.71% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9094 | 90.94% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | IV | 0.6434 | 64.34% |
| Estrogen receptor binding | - | 0.7408 | 74.08% |
| Androgen receptor binding | - | 0.6869 | 68.69% |
| Thyroid receptor binding | + | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | - | 0.7514 | 75.14% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.5535 | 55.35% |
| Honey bee toxicity | - | 0.6008 | 60.08% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9635 | 96.35% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.65% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.71% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.90% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.72% | 97.29% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.72% | 80.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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