GlyTouCan:G61321KX
| Internal ID | 62c4b366-ad2c-418c-aae6-312026096662 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (3S,4S,5R,6S)-3-methoxy-6-(methoxymethyl)oxane-2,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16O6/c1-12-3-4-5(9)6(10)7(13-2)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7-,8?/m0/s1 |
| InChI Key | CJUQCEZPMNQPIV-CGRSDTJUSA-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 | -2.10 |
| Atomic LogP (AlogP) | -1.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| RefChem:1005514 |
| G61321KX |
| CJUQCEZPMNQPIV-CGRSDTJUSA-N |
| 2,6-Di-O-methyl-d-galactopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8909 | 89.09% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7245 | 72.45% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.9663 | 96.63% |
| CYP3A4 substrate | - | 0.5702 | 57.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.9274 | 92.74% |
| CYP2C19 inhibition | - | 0.9097 | 90.97% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.9365 | 93.65% |
| CYP2C8 inhibition | - | 0.9516 | 95.16% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.8726 | 87.26% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5289 | 52.89% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7011 | 70.11% |
| Acute Oral Toxicity (c) | III | 0.6222 | 62.22% |
| Estrogen receptor binding | - | 0.8331 | 83.31% |
| Androgen receptor binding | - | 0.8235 | 82.35% |
| Thyroid receptor binding | - | 0.5238 | 52.38% |
| Glucocorticoid receptor binding | - | 0.7481 | 74.81% |
| Aromatase binding | - | 0.8063 | 80.63% |
| PPAR gamma | - | 0.7923 | 79.23% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.8497 | 84.97% |
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 | 95.64% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.03% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.25% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.02% | 83.82% |
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