2,6-Diacetyl-3-hydroxypyran-4-one
| Internal ID | 49b89f5a-ae2d-4f40-ba1f-6ca06070c39c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 2,6-diacetyl-3-hydroxypyran-4-one |
| SMILES (Canonical) | CC(=O)C1=CC(=O)C(=C(O1)C(=O)C)O |
| SMILES (Isomeric) | CC(=O)C1=CC(=O)C(=C(O1)C(=O)C)O |
| InChI | InChI=1S/C9H8O5/c1-4(10)7-3-6(12)8(13)9(14-7)5(2)11/h3,13H,1-2H3 |
| InChI Key | LIVNCPMCQTZXRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H8O5 |
| Molecular Weight | 196.16 g/mol |
| Exact Mass | 196.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9332 | 93.32% |
| Caco-2 | - | 0.5249 | 52.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8465 | 84.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9816 | 98.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9539 | 95.39% |
| P-glycoprotein inhibitior | - | 0.9149 | 91.49% |
| P-glycoprotein substrate | - | 0.9478 | 94.78% |
| CYP3A4 substrate | - | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.9490 | 94.90% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.6306 | 63.06% |
| CYP2C8 inhibition | - | 0.9469 | 94.69% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.7524 | 75.24% |
| Eye corrosion | - | 0.6492 | 64.92% |
| Eye irritation | + | 0.9374 | 93.74% |
| Skin irritation | + | 0.6569 | 65.69% |
| Skin corrosion | - | 0.7744 | 77.44% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8652 | 86.52% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6904 | 69.04% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7004 | 70.04% |
| Acute Oral Toxicity (c) | III | 0.6329 | 63.29% |
| Estrogen receptor binding | - | 0.6786 | 67.86% |
| Androgen receptor binding | - | 0.7386 | 73.86% |
| Thyroid receptor binding | - | 0.8162 | 81.62% |
| Glucocorticoid receptor binding | - | 0.5636 | 56.36% |
| Aromatase binding | - | 0.6916 | 69.16% |
| PPAR gamma | - | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7304 | 73.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.02% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.77% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.95% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.01% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.49% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.64% | 94.42% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.62% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
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