(2S,3R,5R,6S)-2,6-dimethoxyoxane-3,4,5-triol
| Internal ID | c3f06154-bb70-4309-9c89-b418af6ab66a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,5R,6S)-2,6-dimethoxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14O6/c1-11-6-4(9)3(8)5(10)7(12-2)13-6/h3-10H,1-2H3/t4-,5-,6+,7+/m1/s1 |
| InChI Key | GNBDJKZVRKEPFC-JWXFUTCRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14O6 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7615 | 76.15% |
| Caco-2 | - | 0.7773 | 77.73% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9708 | 97.08% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein substrate | - | 0.9925 | 99.25% |
| CYP3A4 substrate | - | 0.6401 | 64.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.9335 | 93.35% |
| CYP2C9 inhibition | - | 0.9708 | 97.08% |
| CYP2C19 inhibition | - | 0.9340 | 93.40% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.9534 | 95.34% |
| CYP2C8 inhibition | - | 0.9603 | 96.03% |
| CYP inhibitory promiscuity | - | 0.9200 | 92.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7008 | 70.08% |
| Eye corrosion | - | 0.9240 | 92.40% |
| Eye irritation | - | 0.7028 | 70.28% |
| Skin irritation | - | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.7578 | 75.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6535 | 65.35% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7322 | 73.22% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5294 | 52.94% |
| Acute Oral Toxicity (c) | III | 0.6266 | 62.66% |
| Estrogen receptor binding | - | 0.7653 | 76.53% |
| Androgen receptor binding | - | 0.8526 | 85.26% |
| Thyroid receptor binding | - | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | - | 0.7725 | 77.25% |
| Aromatase binding | - | 0.7948 | 79.48% |
| PPAR gamma | - | 0.7838 | 78.38% |
| Honey bee toxicity | - | 0.8407 | 84.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.8358 | 83.58% |
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 | 92.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.49% | 91.11% |
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