2,3,4,6-Tetra-O-methyl-alpha-D-glucopyranose
| Internal ID | af5f6c42-dbb2-454a-9b63-c832bd00c3aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-11H,5H2,1-4H3/t6-,7-,8+,9-,10+/m1/s1 |
| InChI Key | AQWPITGEZPPXTJ-SPFKKGSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H20O6 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 6163-35-5 |
| RefChem:935253 |
| GlyTouCan:G95689BH |
| G95689BH |
| 2,3,4,6-tetra-O-methyl-alpha-D-glucopyranose |
| 228-192-3 |
| 2,3,4,6-Tetra-O-methylhexopyranose |
| EINECS 228-192-3 |
| SCHEMBL6815629 |
| DTXSID60977224 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4820 | 48.20% |
| Caco-2 | + | 0.5220 | 52.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6842 | 68.42% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.9641 | 96.41% |
| CYP3A4 substrate | - | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8275 | 82.75% |
| CYP3A4 inhibition | - | 0.8797 | 87.97% |
| CYP2C9 inhibition | - | 0.9019 | 90.19% |
| CYP2C19 inhibition | - | 0.8333 | 83.33% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.9177 | 91.77% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.9607 | 96.07% |
| Eye irritation | - | 0.7840 | 78.40% |
| Skin irritation | - | 0.8601 | 86.01% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5371 | 53.71% |
| Micronuclear | - | 0.7426 | 74.26% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5841 | 58.41% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | - | 0.8314 | 83.14% |
| Androgen receptor binding | - | 0.8115 | 81.15% |
| Thyroid receptor binding | + | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | - | 0.7187 | 71.87% |
| Aromatase binding | - | 0.7726 | 77.26% |
| PPAR gamma | - | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5834 | 58.34% |
| Fish aquatic toxicity | - | 0.8662 | 86.62% |
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 | 95.32% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.66% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.65% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.37% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.29% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.85% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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