6-Ethyl-4-hydroxy-3,5-dimethyl-2h-pyran-2-one
| Internal ID | 15b21309-aaac-45da-bb40-7bce10abe871 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one |
| SMILES (Canonical) | CCC1=C(C(=C(C(=O)O1)C)O)C |
| SMILES (Isomeric) | CCC1=C(C(=C(C(=O)O1)C)O)C |
| InChI | InChI=1S/C9H12O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h10H,4H2,1-3H3 |
| InChI Key | ATLVVGJKPIISGK-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6-ethyl-4-hydroxy-3,5-dimethyl-2h-pyran-2-one |
| SCHEMBL17866916 |
| DTXSID60786737 |
| 6-ethyl-4-hydroxy-3,5-dimethyl-2-pyranone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.8269 | 82.69% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8370 | 83.70% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.8071 | 80.71% |
| OATP1B3 inhibitior | + | 0.9707 | 97.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8747 | 87.47% |
| P-glycoprotein inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein substrate | - | 0.9572 | 95.72% |
| CYP3A4 substrate | - | 0.6429 | 64.29% |
| CYP2C9 substrate | + | 0.7031 | 70.31% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | - | 0.8182 | 81.82% |
| CYP2C19 inhibition | - | 0.6676 | 66.76% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.7643 | 76.43% |
| CYP2C8 inhibition | - | 0.9465 | 94.65% |
| CYP inhibitory promiscuity | - | 0.8127 | 81.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | - | 0.9319 | 93.19% |
| Eye irritation | + | 0.8055 | 80.55% |
| Skin irritation | + | 0.5239 | 52.39% |
| Skin corrosion | - | 0.8653 | 86.53% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7646 | 76.46% |
| Micronuclear | - | 0.6682 | 66.82% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.6877 | 68.77% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7434 | 74.34% |
| Acute Oral Toxicity (c) | III | 0.5186 | 51.86% |
| Estrogen receptor binding | - | 0.7995 | 79.95% |
| Androgen receptor binding | - | 0.6424 | 64.24% |
| Thyroid receptor binding | - | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | - | 0.6376 | 63.76% |
| Aromatase binding | - | 0.6851 | 68.51% |
| PPAR gamma | - | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.9783 | 97.83% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8527 | 85.27% |
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 | 91.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.59% | 83.57% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.00% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.31% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.88% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.60% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.57% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
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 | 71363160 |
| LOTUS | LTS0016509 |
| wikiData | Q82753158 |