(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
| Internal ID | dce2701e-d635-4c55-a4f2-dca538aa7ae4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides |
| IUPAC Name | (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H15NO5/c1-8-4-6(11)5(10)3(2-9)13-7(4)12/h3-12H,2H2,1H3/t3-,4-,5-,6-,7?/m1/s1 |
| InChI Key | OBSLWIKITOYASJ-YDEIVXIUSA-N |
| Popularity | 37 references in papers |
| Molecular Formula | C7H15NO5 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| AKOS006271997 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9800 | 98.00% |
| Caco-2 | - | 0.9402 | 94.02% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3852 | 38.52% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.7446 | 74.46% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.9628 | 96.28% |
| CYP3A4 substrate | - | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.9800 | 98.00% |
| CYP2C9 inhibition | - | 0.9418 | 94.18% |
| CYP2C19 inhibition | - | 0.9378 | 93.78% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.9597 | 95.97% |
| CYP2C8 inhibition | - | 0.9688 | 96.88% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9952 | 99.52% |
| Skin irritation | - | 0.8483 | 84.83% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5871 | 58.71% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8895 | 88.95% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6225 | 62.25% |
| Acute Oral Toxicity (c) | III | 0.4902 | 49.02% |
| Estrogen receptor binding | - | 0.8547 | 85.47% |
| Androgen receptor binding | - | 0.8164 | 81.64% |
| Thyroid receptor binding | - | 0.6308 | 63.08% |
| Glucocorticoid receptor binding | - | 0.8153 | 81.53% |
| Aromatase binding | - | 0.7226 | 72.26% |
| PPAR gamma | - | 0.8414 | 84.14% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9825 | 98.25% |
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 | 91.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.27% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.83% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.40% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11857071 |
| LOTUS | LTS0227740 |
| wikiData | Q105189149 |