2,3-di-O-methyl-alpha-D-glucopyranose
| Internal ID | a408311f-3e31-4639-aa15-d38ec7dfccd0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4-dimethoxyoxane-2,5-diol |
| SMILES (Canonical) | COC1C(C(OC(C1OC)O)CO)O |
| SMILES (Isomeric) | CO[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC)O)CO)O |
| InChI | InChI=1S/C8H16O6/c1-12-6-5(10)4(3-9)14-8(11)7(6)13-2/h4-11H,3H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1 |
| InChI Key | SQYIWHJCOMWKNU-CBQIKETKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H16O6 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2,3-di-O-methyl-alpha-D-glucopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8733 | 87.33% |
| Caco-2 | - | 0.8486 | 84.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein substrate | - | 0.9737 | 97.37% |
| CYP3A4 substrate | - | 0.5908 | 59.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.9409 | 94.09% |
| CYP2C9 inhibition | - | 0.9464 | 94.64% |
| CYP2C19 inhibition | - | 0.9191 | 91.91% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.9683 | 96.83% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.8910 | 89.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7372 | 73.72% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.8732 | 87.32% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4491 | 44.91% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.7361 | 73.61% |
| skin sensitisation | - | 0.9320 | 93.20% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5119 | 51.19% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | - | 0.8719 | 87.19% |
| Androgen receptor binding | - | 0.7244 | 72.44% |
| Thyroid receptor binding | - | 0.5303 | 53.03% |
| Glucocorticoid receptor binding | - | 0.8062 | 80.62% |
| Aromatase binding | - | 0.7574 | 75.74% |
| PPAR gamma | - | 0.7778 | 77.78% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7103 | 71.03% |
| Fish aquatic toxicity | - | 0.9500 | 95.00% |
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 | 95.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.83% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.25% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.58% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.91% | 97.25% |
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