4,6-Didesoxy-4-aminohexos
| Internal ID | 99beabea-58b5-4e16-9baf-2355435caa51 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | 5-amino-6-methyloxane-2,3,4-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)O)O)O)N |
| SMILES (Isomeric) | CC1C(C(C(C(O1)O)O)O)N |
| InChI | InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3 |
| InChI Key | RJKBJEZZABBYBA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H13NO4 |
| Molecular Weight | 163.17 g/mol |
| Exact Mass | 163.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| PD041494 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8173 | 81.73% |
| Caco-2 | - | 0.9362 | 93.62% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5428 | 54.28% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9517 | 95.17% |
| OATP1B3 inhibitior | + | 0.9666 | 96.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein substrate | - | 0.9683 | 96.83% |
| CYP3A4 substrate | - | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7794 | 77.94% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9334 | 93.34% |
| CYP2C8 inhibition | - | 0.9801 | 98.01% |
| CYP inhibitory promiscuity | - | 0.9624 | 96.24% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7146 | 71.46% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9421 | 94.21% |
| Skin irritation | - | 0.7704 | 77.04% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7487 | 74.87% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5293 | 52.93% |
| Acute Oral Toxicity (c) | III | 0.4792 | 47.92% |
| Estrogen receptor binding | - | 0.8012 | 80.12% |
| Androgen receptor binding | - | 0.9078 | 90.78% |
| Thyroid receptor binding | - | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | - | 0.8785 | 87.85% |
| Aromatase binding | - | 0.7659 | 76.59% |
| PPAR gamma | - | 0.8355 | 83.55% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9468 | 94.68% |
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 | 89.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.44% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.61% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 4471897 |
| LOTUS | LTS0060312 |
| wikiData | Q105237552 |