alpha-D-Glucopyranoside, beta-D-fructofuranosyl
| Internal ID | 265c576e-447e-4f1f-825e-88723b762ae0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
| InChI | InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5?,6-,7?,8+,9-,10?,11-,12?/m1/s1 |
| InChI Key | CZMRCDWAGMRECN-GCGUNJLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O11 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -5.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| (.alpha.-D-Glucosido)-.beta.-D-fructofuranoside |
| .alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl |
| .alpha.-D-Glucopyranosyl .beta.-D-fructofuranoside |
| .beta.-D-Fructofuranoside, .alpha.-D-glucopyranosyl |
| .beta.-D-Fructofuranosyl .alpha.-D-glucopyranoside |
| CZMRCDWAGMRECN-GCGUNJLOSA-N |
| Hex-2-ulofuranosyl hexopyranoside # |
| Fructofuranoside, .alpha.-D-glucopyranosyl, .beta.-D |
| Glucopyranoside, .beta.-D-fructofuranosyl, .alpha.-D |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9717 | 97.17% |
| Caco-2 | - | 0.9401 | 94.01% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein substrate | - | 0.9754 | 97.54% |
| CYP3A4 substrate | - | 0.5395 | 53.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.9377 | 93.77% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.9425 | 94.25% |
| CYP2C8 inhibition | - | 0.8776 | 87.76% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9769 | 97.69% |
| Skin irritation | - | 0.8900 | 89.00% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5839 | 58.39% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.9750 | 97.50% |
| skin sensitisation | - | 0.9436 | 94.36% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6294 | 62.94% |
| Acute Oral Toxicity (c) | IV | 0.6148 | 61.48% |
| Estrogen receptor binding | - | 0.8380 | 83.80% |
| Androgen receptor binding | - | 0.6333 | 63.33% |
| Thyroid receptor binding | + | 0.6016 | 60.16% |
| Glucocorticoid receptor binding | - | 0.8495 | 84.95% |
| Aromatase binding | + | 0.7186 | 71.86% |
| PPAR gamma | + | 0.5919 | 59.19% |
| Honey bee toxicity | - | 0.6870 | 68.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | - | 0.8502 | 85.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.77% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.74% | 95.93% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 84.03% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.24% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.19% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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