D-Glucopyranose, monohydrate
| Internal ID | 440dcc21-313e-4d63-a82d-7ce6243f43c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12O6.H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-11H,1H2;1H2/t2-,3-,4+,5-,6?;/m1./s1 |
| InChI Key | OSNSWKAZFASRNG-BMZZJELJSA-N |
| Popularity | 120 references in papers |
| Molecular Formula | C6H14O7 |
| Molecular Weight | 198.17 g/mol |
| Exact Mass | 198.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -4.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| D-Glucopyranose, monohydrate |
| RefChem:1082888 |
| D-Glucopyranose, monohydrate (9CI) |
| (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrate |
| UNII-9G5L16BK6N |
| EINECS 232-436-4 |
| alpha-D-glucose, monohydrate |
| 9G5L16BK6N |
| AC1NR061 |
| SCHEMBL3364163 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9210 | 92.10% |
| Caco-2 | - | 0.9596 | 95.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.9940 | 99.40% |
| CYP3A4 substrate | - | 0.7024 | 70.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8313 | 83.13% |
| CYP3A4 inhibition | - | 0.9663 | 96.63% |
| CYP2C9 inhibition | - | 0.9656 | 96.56% |
| CYP2C19 inhibition | - | 0.9619 | 96.19% |
| CYP2D6 inhibition | - | 0.9648 | 96.48% |
| CYP1A2 inhibition | - | 0.9808 | 98.08% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7079 | 70.79% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.8610 | 86.10% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6425 | 64.25% |
| Micronuclear | - | 0.7841 | 78.41% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.9164 | 91.64% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.6206 | 62.06% |
| Estrogen receptor binding | - | 0.9254 | 92.54% |
| Androgen receptor binding | - | 0.7709 | 77.09% |
| Thyroid receptor binding | - | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | - | 0.8363 | 83.63% |
| Aromatase binding | - | 0.8221 | 82.21% |
| PPAR gamma | - | 0.8546 | 85.46% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.9222 | 92.22% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.06% | 95.93% |
| CHEMBL3589 | P55263 | Adenosine kinase | 88.42% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.79% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.74% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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