6-(But-2-en-2-yl)-3-methyl-2H-pyran-2-one
| Internal ID | 661091c6-7df6-4403-b36d-111cc9c96ace |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-but-2-en-2-yl-3-methylpyran-2-one |
| SMILES (Canonical) | CC=C(C)C1=CC=C(C(=O)O1)C |
| SMILES (Isomeric) | CC=C(C)C1=CC=C(C(=O)O1)C |
| InChI | InChI=1S/C10H12O2/c1-4-7(2)9-6-5-8(3)10(11)12-9/h4-6H,1-3H3 |
| InChI Key | FEEGMVBAILJAQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 6-(But-2-en-2-yl)-3-methyl-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8834 | 88.34% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9793 | 97.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8267 | 82.67% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.9594 | 95.94% |
| CYP3A4 substrate | - | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8571 | 85.71% |
| CYP2C19 inhibition | + | 0.5734 | 57.34% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | + | 0.6512 | 65.12% |
| CYP2C8 inhibition | - | 0.9021 | 90.21% |
| CYP inhibitory promiscuity | + | 0.6046 | 60.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Non-required | 0.5369 | 53.69% |
| Eye corrosion | - | 0.8235 | 82.35% |
| Eye irritation | + | 0.8254 | 82.54% |
| Skin irritation | + | 0.6639 | 66.39% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6178 | 61.78% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.6987 | 69.87% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | III | 0.6247 | 62.47% |
| Estrogen receptor binding | - | 0.8874 | 88.74% |
| Androgen receptor binding | - | 0.7453 | 74.53% |
| Thyroid receptor binding | - | 0.8238 | 82.38% |
| Glucocorticoid receptor binding | - | 0.8188 | 81.88% |
| Aromatase binding | - | 0.6322 | 63.22% |
| PPAR gamma | - | 0.8470 | 84.70% |
| Honey bee toxicity | - | 0.9203 | 92.03% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9170 | 91.70% |
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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.06% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.90% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.31% | 92.51% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.31% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.83% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.11% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.06% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.46% | 95.50% |
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| PubChem | 71346036 |
| LOTUS | LTS0231050 |
| wikiData | Q82732492 |