3-ethyl-4-hydroxy-6-[(2S)-3-hydroxybutan-2-yl]pyran-2-one
| Internal ID | 6981a4bb-62b3-45ba-94af-2e7c2b7936fb |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-ethyl-4-hydroxy-6-[(2S)-3-hydroxybutan-2-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O4/c1-4-8-9(13)5-10(15-11(8)14)6(2)7(3)12/h5-7,12-13H,4H2,1-3H3/t6-,7?/m0/s1 |
| InChI Key | JZKQRLWNCLOAGQ-PKPIPKONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-ethyl-4-hydroxy-6-[(2S)-3-hydroxybutan-2-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-ethyl-4-hydroxy-6-2s-3-hydroxybutan-2-ylpyran-2-one.jpg "2D Structure of 3-ethyl-4-hydroxy-6-[(2S)-3-hydroxybutan-2-yl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9488 | 94.88% |
| Caco-2 | + | 0.8383 | 83.83% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8705 | 87.05% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9215 | 92.15% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.9326 | 93.26% |
| CYP3A4 substrate | - | 0.6859 | 68.59% |
| CYP2C9 substrate | + | 0.6881 | 68.81% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.9075 | 90.75% |
| CYP2C9 inhibition | - | 0.7399 | 73.99% |
| CYP2C19 inhibition | - | 0.7417 | 74.17% |
| CYP2D6 inhibition | - | 0.9628 | 96.28% |
| CYP1A2 inhibition | - | 0.8651 | 86.51% |
| CYP2C8 inhibition | - | 0.9462 | 94.62% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.7321 | 73.21% |
| Eye corrosion | - | 0.9288 | 92.88% |
| Eye irritation | - | 0.7677 | 76.77% |
| Skin irritation | - | 0.6185 | 61.85% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6883 | 68.83% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7286 | 72.86% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8067 | 80.67% |
| Acute Oral Toxicity (c) | III | 0.6342 | 63.42% |
| Estrogen receptor binding | - | 0.7268 | 72.68% |
| Androgen receptor binding | - | 0.5145 | 51.45% |
| Thyroid receptor binding | + | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | - | 0.6460 | 64.60% |
| Aromatase binding | - | 0.8520 | 85.20% |
| PPAR gamma | - | 0.6681 | 66.81% |
| Honey bee toxicity | - | 0.9568 | 95.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.8973 | 89.73% |
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 | 96.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.24% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.56% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.19% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163110320 |
| LOTUS | LTS0218207 |
| wikiData | Q105137442 |