(S)-6-(sec-butyl)-3-ethyl-4-hydroxy-2H-pyran-2-one
| Internal ID | d1456c08-0182-4492-866c-3e6c0565492d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(2S)-butan-2-yl]-3-ethyl-4-hydroxypyran-2-one |
| SMILES (Canonical) | CCC1=C(C=C(OC1=O)C(C)CC)O |
| SMILES (Isomeric) | CCC1=C(C=C(OC1=O)[C@@H](C)CC)O |
| InChI | InChI=1S/C11H16O3/c1-4-7(3)10-6-9(12)8(5-2)11(13)14-10/h6-7,12H,4-5H2,1-3H3/t7-/m0/s1 |
| InChI Key | NPQKQKITPJTEBK-ZETCQYMHSA-N |
| Popularity | 0 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 | 2.40 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (S)-6-(sec-butyl)-3-ethyl-4-hydroxy-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.9206 | 92.06% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8287 | 82.87% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8173 | 81.73% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7931 | 79.31% |
| P-glycoprotein inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein substrate | - | 0.9476 | 94.76% |
| CYP3A4 substrate | - | 0.7085 | 70.85% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9482 | 94.82% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.7190 | 71.90% |
| CYP2C8 inhibition | - | 0.9647 | 96.47% |
| CYP inhibitory promiscuity | - | 0.8802 | 88.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6715 | 67.15% |
| Eye corrosion | - | 0.8775 | 87.75% |
| Eye irritation | - | 0.5892 | 58.92% |
| Skin irritation | - | 0.5566 | 55.66% |
| Skin corrosion | - | 0.8676 | 86.76% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.5590 | 55.90% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.6478 | 64.78% |
| Estrogen receptor binding | - | 0.6574 | 65.74% |
| Androgen receptor binding | - | 0.5631 | 56.31% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | - | 0.7966 | 79.66% |
| Aromatase binding | - | 0.8241 | 82.41% |
| PPAR gamma | - | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.9755 | 97.55% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 96.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.75% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.84% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.97% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.22% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.15% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102106080 |
| LOTUS | LTS0138586 |
| wikiData | Q105183329 |