3-Ethyl-4-hydroxy-6-(2-methylpropyl)-2H-pyran-2-one
| Internal ID | de13d224-a04f-440d-92a1-05cfdbc11a78 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-ethyl-4-hydroxy-6-(2-methylpropyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O3/c1-4-9-10(12)6-8(5-7(2)3)14-11(9)13/h6-7,12H,4-5H2,1-3H3 |
| InChI Key | WJGBLVUCLRVMMC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3-Ethyl-4-hydroxy-6-(2-methylpropyl)-2H-pyran-2-one |
| Isogermicidin A |
| SCHEMBL17867292 |
| DTXSID50844097 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.9476 | 94.76% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | - | 0.9673 | 96.73% |
| P-glycoprotein substrate | - | 0.9485 | 94.85% |
| CYP3A4 substrate | - | 0.6909 | 69.09% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9160 | 91.60% |
| CYP2C9 inhibition | - | 0.5513 | 55.13% |
| CYP2C19 inhibition | - | 0.6198 | 61.98% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.6662 | 66.62% |
| CYP2C8 inhibition | - | 0.9388 | 93.88% |
| CYP inhibitory promiscuity | - | 0.8471 | 84.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6391 | 63.91% |
| Eye corrosion | - | 0.9448 | 94.48% |
| Eye irritation | + | 0.9632 | 96.32% |
| Skin irritation | - | 0.6850 | 68.50% |
| Skin corrosion | - | 0.8272 | 82.72% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.5930 | 59.30% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8032 | 80.32% |
| Acute Oral Toxicity (c) | III | 0.5384 | 53.84% |
| Estrogen receptor binding | - | 0.8948 | 89.48% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | - | 0.7401 | 74.01% |
| Aromatase binding | - | 0.7994 | 79.94% |
| PPAR gamma | - | 0.6960 | 69.60% |
| Honey bee toxicity | - | 0.9647 | 96.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9144 | 91.44% |
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 | 97.12% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.42% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.53% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.07% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.73% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.66% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71425314 |
| LOTUS | LTS0029124 |
| wikiData | Q75064093 |