2H-Pyran-2-one, 4-methoxy-6-propyl-
| Internal ID | b1f843cd-325a-4ebd-a5c5-499f46b41a1b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-6-propylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O3/c1-3-4-7-5-8(11-2)6-9(10)12-7/h5-6H,3-4H2,1-2H3 |
| InChI Key | RCKBJIXCWVUPOX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 90673-80-6 |
| 2H-Pyran-2-one, 4-methoxy-6-propyl- |
| 4-methoxy-6-propyl-2H-pyran-2-one |
| 4-METHOXY-6-PROPYLPYRAN-2-ONE |
| DTXSID00461172 |
| CHEBI:226712 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.9543 | 95.43% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7287 | 72.87% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein substrate | - | 0.9267 | 92.67% |
| CYP3A4 substrate | - | 0.6439 | 64.39% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9222 | 92.22% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | + | 0.5704 | 57.04% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | + | 0.6725 | 67.25% |
| CYP2C8 inhibition | - | 0.8970 | 89.70% |
| CYP inhibitory promiscuity | - | 0.7095 | 70.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5860 | 58.60% |
| Eye corrosion | - | 0.7010 | 70.10% |
| Eye irritation | + | 0.8916 | 89.16% |
| Skin irritation | - | 0.6957 | 69.57% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.7474 | 74.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5173 | 51.73% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5388 | 53.88% |
| skin sensitisation | - | 0.8156 | 81.56% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.7802 | 78.02% |
| Estrogen receptor binding | - | 0.8211 | 82.11% |
| Androgen receptor binding | + | 0.5513 | 55.13% |
| Thyroid receptor binding | - | 0.8315 | 83.15% |
| Glucocorticoid receptor binding | - | 0.7543 | 75.43% |
| Aromatase binding | - | 0.8658 | 86.58% |
| PPAR gamma | - | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.9363 | 93.63% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4808 | 48.08% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.39% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.24% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.61% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.96% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.99% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.19% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11286684 |
| LOTUS | LTS0258062 |
| wikiData | Q77512343 |