6-Acetyl-3-methyl-2H-pyran-2-one
| Internal ID | 22789679-06ce-4739-8c8a-553a23020a91 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 6-acetyl-3-methylpyran-2-one |
| SMILES (Canonical) | CC1=CC=C(OC1=O)C(=O)C |
| SMILES (Isomeric) | CC1=CC=C(OC1=O)C(=O)C |
| InChI | InChI=1S/C8H8O3/c1-5-3-4-7(6(2)9)11-8(5)10/h3-4H,1-2H3 |
| InChI Key | AVPYWHNVUUFYRS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8O3 |
| Molecular Weight | 152.15 g/mol |
| Exact Mass | 152.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 2H-Pyran-2-one, 6-acetyl-3-methyl- (9CI) |
| 6-ACETYL-3-METHYLPYRAN-2-ONE |
| 6-Acetyl-3-methyl-2H-pyran-2-one |
| Gibepyrone F |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.8541 | 85.41% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8631 | 86.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9662 | 96.62% |
| OATP1B3 inhibitior | + | 0.9777 | 97.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein substrate | - | 0.9678 | 96.78% |
| CYP3A4 substrate | - | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.9592 | 95.92% |
| CYP2C9 inhibition | - | 0.9234 | 92.34% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.5768 | 57.68% |
| CYP2C8 inhibition | - | 0.9536 | 95.36% |
| CYP inhibitory promiscuity | - | 0.9169 | 91.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | + | 0.4637 | 46.37% |
| Eye irritation | + | 0.9546 | 95.46% |
| Skin irritation | + | 0.7471 | 74.71% |
| Skin corrosion | - | 0.7008 | 70.08% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7554 | 75.54% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6842 | 68.42% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.7566 | 75.66% |
| Estrogen receptor binding | - | 0.9482 | 94.82% |
| Androgen receptor binding | - | 0.8746 | 87.46% |
| Thyroid receptor binding | - | 0.8831 | 88.31% |
| Glucocorticoid receptor binding | - | 0.8764 | 87.64% |
| Aromatase binding | - | 0.7712 | 77.12% |
| PPAR gamma | - | 0.9273 | 92.73% |
| Honey bee toxicity | - | 0.9626 | 96.26% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8045 | 80.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.91% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.14% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.67% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.99% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.33% | 87.67% |
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 | 10080571 |
| LOTUS | LTS0060481 |
| wikiData | Q77278896 |