4-Methoxy-3-methyl-6-(5-methylhexyl)pyran-2-one
| Internal ID | be30cc78-bce7-4dd9-bdf0-fb4a62de26c3 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-3-methyl-6-(5-methylhexyl)pyran-2-one |
| SMILES (Canonical) | CC1=C(C=C(OC1=O)CCCCC(C)C)OC |
| SMILES (Isomeric) | CC1=C(C=C(OC1=O)CCCCC(C)C)OC |
| InChI | InChI=1S/C14H22O3/c1-10(2)7-5-6-8-12-9-13(16-4)11(3)14(15)17-12/h9-10H,5-8H2,1-4H3 |
| InChI Key | YQTTUDAMDWHQNC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.9320 | 93.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8635 | 86.35% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7208 | 72.08% |
| P-glycoprotein inhibitior | - | 0.8731 | 87.31% |
| P-glycoprotein substrate | - | 0.6952 | 69.52% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.8925 | 89.25% |
| CYP2C9 inhibition | - | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.5226 | 52.26% |
| CYP2D6 inhibition | - | 0.8640 | 86.40% |
| CYP1A2 inhibition | + | 0.5358 | 53.58% |
| CYP2C8 inhibition | - | 0.8955 | 89.55% |
| CYP inhibitory promiscuity | - | 0.8072 | 80.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6871 | 68.71% |
| Eye corrosion | - | 0.9400 | 94.00% |
| Eye irritation | + | 0.5375 | 53.75% |
| Skin irritation | - | 0.7686 | 76.86% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.7772 | 77.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5303 | 53.03% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | III | 0.7264 | 72.64% |
| Estrogen receptor binding | - | 0.5082 | 50.82% |
| Androgen receptor binding | - | 0.6722 | 67.22% |
| Thyroid receptor binding | - | 0.5856 | 58.56% |
| Glucocorticoid receptor binding | - | 0.4812 | 48.12% |
| Aromatase binding | + | 0.5624 | 56.24% |
| PPAR gamma | + | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9412 | 94.12% |
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 | 94.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.95% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.93% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.92% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.87% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.09% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.43% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.38% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.30% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.09% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146684007 |
| LOTUS | LTS0119291 |
| wikiData | Q105352574 |