N-(2,3,5-trihydroxy-6-methyloxan-4-yl)acetamide
| Internal ID | a013be7e-8d3f-46b8-bbd8-3a14c89761d7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | N-(2,3,5-trihydroxy-6-methyloxan-4-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H15NO5/c1-3-6(11)5(9-4(2)10)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10) |
| InChI Key | RYBXQOZDCIIAKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H15NO5 |
| Molecular Weight | 205.21 g/mol |
| Exact Mass | 205.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8876 | 88.76% |
| Caco-2 | - | 0.8004 | 80.04% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6054 | 60.54% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.7844 | 78.44% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein inhibitior | - | 0.9507 | 95.07% |
| P-glycoprotein substrate | - | 0.8878 | 88.78% |
| CYP3A4 substrate | - | 0.5803 | 58.03% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.9716 | 97.16% |
| CYP2C19 inhibition | - | 0.9406 | 94.06% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.9637 | 96.37% |
| CYP2C8 inhibition | - | 0.9822 | 98.22% |
| CYP inhibitory promiscuity | - | 0.9682 | 96.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7570 | 75.70% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9586 | 95.86% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7043 | 70.43% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5675 | 56.75% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7305 | 73.05% |
| Acute Oral Toxicity (c) | III | 0.5608 | 56.08% |
| Estrogen receptor binding | - | 0.7178 | 71.78% |
| Androgen receptor binding | - | 0.9340 | 93.40% |
| Thyroid receptor binding | - | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | - | 0.7290 | 72.90% |
| Aromatase binding | - | 0.7930 | 79.30% |
| PPAR gamma | - | 0.8187 | 81.87% |
| Honey bee toxicity | - | 0.8627 | 86.27% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.8842 | 88.42% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.44% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.52% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.93% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.46% | 94.33% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.18% | 95.93% |
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 | 76028683 |
| LOTUS | LTS0232909 |
| wikiData | Q105247458 |