2,3,6-Tri-O-methyl-beta-D-glucopyranose
| Internal ID | 6b7e85ac-c07d-4a73-9fa7-1ecc9cb50e0c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2R,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)oxane-2,5-diol |
| SMILES (Canonical) | COCC1C(C(C(C(O1)O)OC)OC)O |
| SMILES (Isomeric) | COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)OC)O |
| InChI | InChI=1S/C9H18O6/c1-12-4-5-6(10)7(13-2)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1 |
| InChI Key | LXJBARMBDDODTG-SYHAXYEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H18O6 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| GU8 |
| 2,3,6-tri-O-methyl-beta-D-glucose; 2,3,6-tri-O-methyl-D-glucose; 2,3,6-tri-O-methyl-glucose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5600 | 56.00% |
| Caco-2 | - | 0.6861 | 68.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7665 | 76.65% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9542 | 95.42% |
| P-glycoprotein inhibitior | - | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.9620 | 96.20% |
| CYP3A4 substrate | - | 0.5533 | 55.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8209 | 82.09% |
| CYP3A4 inhibition | - | 0.9427 | 94.27% |
| CYP2C9 inhibition | - | 0.9196 | 91.96% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.9300 | 93.00% |
| CYP2C8 inhibition | - | 0.9305 | 93.05% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6382 | 63.82% |
| Eye corrosion | - | 0.9649 | 96.49% |
| Eye irritation | - | 0.8046 | 80.46% |
| Skin irritation | - | 0.8813 | 88.13% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4607 | 46.07% |
| Micronuclear | - | 0.7526 | 75.26% |
| Hepatotoxicity | - | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | III | 0.6552 | 65.52% |
| Estrogen receptor binding | - | 0.8084 | 80.84% |
| Androgen receptor binding | - | 0.8021 | 80.21% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | - | 0.7213 | 72.13% |
| Aromatase binding | - | 0.7771 | 77.71% |
| PPAR gamma | - | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6034 | 60.34% |
| Fish aquatic toxicity | - | 0.8434 | 84.34% |
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 | 95.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.77% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.81% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.00% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.79% | 94.73% |
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