2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
| Internal ID | 918dfcfa-bf30-4012-be6e-d58946e0297d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-5-methyl-6-propylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O3/c1-4-5-8-7(2)9(12-3)6-10(11)13-8/h6H,4-5H2,1-3H3 |
| InChI Key | UBZPWMGPLMVDNO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl- |
| CHEMBL4746313 |
| SCHEMBL21776486 |
| DTXSID50461889 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.9404 | 94.04% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7643 | 76.43% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8653 | 86.53% |
| P-glycoprotein inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein substrate | - | 0.8577 | 85.77% |
| CYP3A4 substrate | - | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9598 | 95.98% |
| CYP2C9 inhibition | - | 0.8141 | 81.41% |
| CYP2C19 inhibition | - | 0.5467 | 54.67% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | + | 0.5791 | 57.91% |
| CYP2C8 inhibition | - | 0.7939 | 79.39% |
| CYP inhibitory promiscuity | - | 0.7131 | 71.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9369 | 93.69% |
| Eye irritation | + | 0.7967 | 79.67% |
| Skin irritation | - | 0.7206 | 72.06% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5466 | 54.66% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7739 | 77.39% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | - | 0.7809 | 78.09% |
| Androgen receptor binding | - | 0.6451 | 64.51% |
| Thyroid receptor binding | - | 0.7757 | 77.57% |
| Glucocorticoid receptor binding | - | 0.8148 | 81.48% |
| Aromatase binding | - | 0.8559 | 85.59% |
| PPAR gamma | - | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8667 | 86.67% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.66% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.26% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.97% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.94% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.51% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.81% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.70% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11309896 |
| LOTUS | LTS0175806 |
| wikiData | Q82286341 |