5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
| Internal ID | 17b5e47b-ff66-4879-af69-c86695a0bead |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | 5-but-2-enoyl-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | CC=CC(=O)C1=C(OC(=O)C=C1OC)C |
| SMILES (Isomeric) | CC=CC(=O)C1=C(OC(=O)C=C1OC)C |
| InChI | InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3 |
| InChI Key | VVYCRPVWBIEKIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9834 | 98.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein substrate | - | 0.9073 | 90.73% |
| CYP3A4 substrate | - | 0.5885 | 58.85% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.9622 | 96.22% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | + | 0.5263 | 52.63% |
| CYP2C8 inhibition | - | 0.7382 | 73.82% |
| CYP inhibitory promiscuity | - | 0.6153 | 61.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8441 | 84.41% |
| Carcinogenicity (trinary) | Non-required | 0.5873 | 58.73% |
| Eye corrosion | - | 0.8330 | 83.30% |
| Eye irritation | + | 0.7798 | 77.98% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5621 | 56.21% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5147 | 51.47% |
| Acute Oral Toxicity (c) | II | 0.6022 | 60.22% |
| Estrogen receptor binding | - | 0.8339 | 83.39% |
| Androgen receptor binding | - | 0.5812 | 58.12% |
| Thyroid receptor binding | - | 0.8626 | 86.26% |
| Glucocorticoid receptor binding | - | 0.7814 | 78.14% |
| Aromatase binding | - | 0.6254 | 62.54% |
| PPAR gamma | - | 0.7390 | 73.90% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.02% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.95% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.74% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.85% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.14% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.42% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.29% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.53% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131296 |
| LOTUS | LTS0253156 |
| wikiData | Q105297953 |