6-Acetyl-4-methoxy-3-methylpyran-2-one
| Internal ID | 7ca8aeda-d02a-437e-873e-439fcde6f72c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 6-acetyl-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O4/c1-5-7(12-3)4-8(6(2)10)13-9(5)11/h4H,1-3H3 |
| InChI Key | QQJOLODYQMTUJN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9349 | 93.49% |
| Caco-2 | + | 0.5935 | 59.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7414 | 74.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9306 | 93.06% |
| P-glycoprotein inhibitior | - | 0.9082 | 90.82% |
| P-glycoprotein substrate | - | 0.9391 | 93.91% |
| CYP3A4 substrate | - | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8604 | 86.04% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.9880 | 98.80% |
| CYP2C19 inhibition | - | 0.8534 | 85.34% |
| CYP2D6 inhibition | - | 0.9662 | 96.62% |
| CYP1A2 inhibition | + | 0.6511 | 65.11% |
| CYP2C8 inhibition | - | 0.7697 | 76.97% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6760 | 67.60% |
| Eye corrosion | - | 0.7527 | 75.27% |
| Eye irritation | + | 0.8409 | 84.09% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6796 | 67.96% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9390 | 93.90% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7667 | 76.67% |
| Acute Oral Toxicity (c) | II | 0.5607 | 56.07% |
| Estrogen receptor binding | - | 0.7724 | 77.24% |
| Androgen receptor binding | - | 0.8003 | 80.03% |
| Thyroid receptor binding | - | 0.8001 | 80.01% |
| Glucocorticoid receptor binding | - | 0.8133 | 81.33% |
| Aromatase binding | - | 0.6452 | 64.52% |
| PPAR gamma | - | 0.8729 | 87.29% |
| Honey bee toxicity | - | 0.8892 | 88.92% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8137 | 81.37% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.70% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.70% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.43% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.99% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.58% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.54% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.46% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15172623 |
| LOTUS | LTS0083249 |
| wikiData | Q105225858 |