4-Methoxy-3-methyl-6-(4-methylhepta-2,4-dien-2-yl)pyran-2-one
| Internal ID | 32bca97a-f890-4a27-9ada-4bdf3eaa13bd |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-3-methyl-6-(4-methylhepta-2,4-dien-2-yl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-6-7-10(2)8-11(3)13-9-14(17-5)12(4)15(16)18-13/h7-9H,6H2,1-5H3 |
| InChI Key | YYOBOZLWPYZHOQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8666 | 86.66% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7721 | 77.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6925 | 69.25% |
| P-glycoprotein inhibitior | - | 0.6636 | 66.36% |
| P-glycoprotein substrate | - | 0.8420 | 84.20% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6273 | 62.73% |
| CYP2D6 substrate | - | 0.8337 | 83.37% |
| CYP3A4 inhibition | - | 0.9210 | 92.10% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | + | 0.8026 | 80.26% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | + | 0.6870 | 68.70% |
| CYP2C8 inhibition | - | 0.5811 | 58.11% |
| CYP inhibitory promiscuity | + | 0.8361 | 83.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8431 | 84.31% |
| Carcinogenicity (trinary) | Non-required | 0.6705 | 67.05% |
| Eye corrosion | - | 0.9232 | 92.32% |
| Eye irritation | - | 0.6328 | 63.28% |
| Skin irritation | - | 0.6090 | 60.90% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6874 | 68.74% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8496 | 84.96% |
| Acute Oral Toxicity (c) | III | 0.7261 | 72.61% |
| Estrogen receptor binding | + | 0.7392 | 73.92% |
| Androgen receptor binding | - | 0.5395 | 53.95% |
| Thyroid receptor binding | + | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.6007 | 60.07% |
| Aromatase binding | + | 0.8071 | 80.71% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 92.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.64% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.61% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.15% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.05% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.01% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73825861 |
| LOTUS | LTS0132443 |
| wikiData | Q105368800 |