6-Isovaleryl-4-methoxy-pyran-2-one
| Internal ID | 91b56f40-5034-4b56-b688-0231e7350f43 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 4-methoxy-6-(3-methylbutanoyl)pyran-2-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=CC(=CC(=O)O1)OC |
| SMILES (Isomeric) | CC(C)CC(=O)C1=CC(=CC(=O)O1)OC |
| InChI | InChI=1S/C11H14O4/c1-7(2)4-9(12)10-5-8(14-3)6-11(13)15-10/h5-7H,4H2,1-3H3 |
| InChI Key | RRGHBDAPLFZCII-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 4-methoxy-6-(3-methylbutanoyl)pyran-2-one |
| RefChem:104886 |
| CHEBI:206671 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | + | 0.7871 | 78.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7974 | 79.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8324 | 83.24% |
| P-glycoprotein inhibitior | - | 0.9134 | 91.34% |
| P-glycoprotein substrate | - | 0.9091 | 90.91% |
| CYP3A4 substrate | - | 0.6178 | 61.78% |
| CYP2C9 substrate | + | 0.6201 | 62.01% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.9161 | 91.61% |
| CYP2C9 inhibition | - | 0.9003 | 90.03% |
| CYP2C19 inhibition | - | 0.6857 | 68.57% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.7116 | 71.16% |
| CYP2C8 inhibition | - | 0.9433 | 94.33% |
| CYP inhibitory promiscuity | - | 0.9029 | 90.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7919 | 79.19% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.8593 | 85.93% |
| Eye irritation | + | 0.8808 | 88.08% |
| Skin irritation | - | 0.8737 | 87.37% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5409 | 54.09% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5745 | 57.45% |
| Acute Oral Toxicity (c) | III | 0.7354 | 73.54% |
| Estrogen receptor binding | - | 0.8167 | 81.67% |
| Androgen receptor binding | + | 0.5563 | 55.63% |
| Thyroid receptor binding | - | 0.7759 | 77.59% |
| Glucocorticoid receptor binding | - | 0.7542 | 75.42% |
| Aromatase binding | - | 0.6106 | 61.06% |
| PPAR gamma | - | 0.5360 | 53.60% |
| Honey bee toxicity | - | 0.9073 | 90.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7288 | 72.88% |
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 | 95.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.08% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.97% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.63% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.40% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.09% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.45% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.17% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
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 | 134817862 |
| LOTUS | LTS0151896 |
| wikiData | Q77483479 |