3-Ethyl-4-hydroxy-6-propyl-2H-pyran-2-one
| Internal ID | aa38557b-7d47-4ae1-97a1-ce0df88a0fc6 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 3-ethyl-4-hydroxy-6-propylpyran-2-one |
| SMILES (Canonical) | CCCC1=CC(=C(C(=O)O1)CC)O |
| SMILES (Isomeric) | CCCC1=CC(=C(C(=O)O1)CC)O |
| InChI | InChI=1S/C10H14O3/c1-3-5-7-6-9(11)8(4-2)10(12)13-7/h6,11H,3-5H2,1-2H3 |
| InChI Key | OPGJUHCSQWTULM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 919288-76-9 |
| 3-Ethyl-4-hydroxy-6-propyl-2H-pyran-2-one |
| SCHEMBL16432837 |
| DTXSID90844096 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.9568 | 95.68% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8538 | 85.38% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8628 | 86.28% |
| P-glycoprotein inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein substrate | - | 0.9173 | 91.73% |
| CYP3A4 substrate | - | 0.6508 | 65.08% |
| CYP2C9 substrate | + | 0.7031 | 70.31% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.8831 | 88.31% |
| CYP2C9 inhibition | - | 0.6517 | 65.17% |
| CYP2C19 inhibition | - | 0.5654 | 56.54% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.7003 | 70.03% |
| CYP2C8 inhibition | - | 0.8930 | 89.30% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8615 | 86.15% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | - | 0.9270 | 92.70% |
| Eye irritation | + | 0.9581 | 95.81% |
| Skin irritation | - | 0.5786 | 57.86% |
| Skin corrosion | - | 0.7472 | 74.72% |
| Ames mutagenesis | - | 0.6174 | 61.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6034 | 60.34% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.6257 | 62.57% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6826 | 68.26% |
| Acute Oral Toxicity (c) | III | 0.5082 | 50.82% |
| Estrogen receptor binding | - | 0.8058 | 80.58% |
| Androgen receptor binding | - | 0.5709 | 57.09% |
| Thyroid receptor binding | - | 0.7267 | 72.67% |
| Glucocorticoid receptor binding | - | 0.7133 | 71.33% |
| Aromatase binding | - | 0.8442 | 84.42% |
| PPAR gamma | - | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.9714 | 97.14% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6732 | 67.32% |
| Fish aquatic toxicity | + | 0.8150 | 81.50% |
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 | 95.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.92% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.72% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.24% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.97% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.83% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71425313 |
| LOTUS | LTS0227262 |
| wikiData | Q77499322 |