5-Ethyl-4-methoxy-6-methylpyran-2-one
| Internal ID | a6e1887d-50a9-40e5-827b-2e50c956c83e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-ethyl-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O3/c1-4-7-6(2)12-9(10)5-8(7)11-3/h5H,4H2,1-3H3 |
| InChI Key | OQPFDUQISZRPAU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.8422 | 84.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7790 | 77.90% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | - | 0.9585 | 95.85% |
| P-glycoprotein substrate | - | 0.9508 | 95.08% |
| CYP3A4 substrate | - | 0.6509 | 65.09% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9749 | 97.49% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.5404 | 54.04% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | + | 0.5846 | 58.46% |
| CYP2C8 inhibition | - | 0.8558 | 85.58% |
| CYP inhibitory promiscuity | - | 0.5375 | 53.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.8391 | 83.91% |
| Eye irritation | + | 0.9213 | 92.13% |
| Skin irritation | - | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5210 | 52.10% |
| Micronuclear | - | 0.6941 | 69.41% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8212 | 82.12% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | III | 0.7581 | 75.81% |
| Estrogen receptor binding | - | 0.9082 | 90.82% |
| Androgen receptor binding | - | 0.5391 | 53.91% |
| Thyroid receptor binding | - | 0.8570 | 85.70% |
| Glucocorticoid receptor binding | - | 0.9037 | 90.37% |
| Aromatase binding | - | 0.7928 | 79.28% |
| PPAR gamma | - | 0.7570 | 75.70% |
| Honey bee toxicity | - | 0.9310 | 93.10% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9070 | 90.70% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.86% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.48% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.78% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.13% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.61% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.91% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.35% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.08% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.80% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.96% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.71% | 99.17% |
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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| PubChem | 13319282 |
| LOTUS | LTS0061608 |
| wikiData | Q105197071 |