(2,5-Dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl) hydrogen sulfate
| Internal ID | 9cc1ed79-fec3-46a3-afcf-307a12181b41 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15) |
| InChI Key | ORUZACWROKWTRH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H12O12S2 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 339.97701816 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -3.57 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8682 | 86.82% |
| Caco-2 | - | 0.8882 | 88.82% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5587 | 55.87% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein inhibitior | - | 0.8989 | 89.89% |
| P-glycoprotein substrate | - | 0.9751 | 97.51% |
| CYP3A4 substrate | - | 0.5695 | 56.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.9851 | 98.51% |
| CYP2C9 inhibition | - | 0.8502 | 85.02% |
| CYP2C19 inhibition | - | 0.8477 | 84.77% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.8240 | 82.40% |
| CYP2C8 inhibition | - | 0.9585 | 95.85% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5912 | 59.12% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9378 | 93.78% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.8209 | 82.09% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4120 | 41.20% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7842 | 78.42% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5748 | 57.48% |
| Acute Oral Toxicity (c) | III | 0.5577 | 55.77% |
| Estrogen receptor binding | - | 0.7779 | 77.79% |
| Androgen receptor binding | - | 0.5424 | 54.24% |
| Thyroid receptor binding | - | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | - | 0.6528 | 65.28% |
| Aromatase binding | - | 0.8370 | 83.70% |
| PPAR gamma | - | 0.7402 | 74.02% |
| Honey bee toxicity | - | 0.6079 | 60.79% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | - | 0.5503 | 55.03% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.02% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.09% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.96% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3295298 |
| LOTUS | LTS0201782 |
| wikiData | Q105198464 |