2-Methoxy-3-methyl-6-(3-methylhexa-1,3-dienyl)pyran-4-one
| Internal ID | e5ef9dc7-983d-4867-9fc6-3e5d4ef4e3c4 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-methoxy-3-methyl-6-(3-methylhexa-1,3-dienyl)pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c1-5-6-10(2)7-8-12-9-13(15)11(3)14(16-4)17-12/h6-9H,5H2,1-4H3 |
| InChI Key | PXPJSJYEBJNCLO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.33 |
| 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 | + | 0.8927 | 89.27% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7721 | 77.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5876 | 58.76% |
| P-glycoprotein inhibitior | - | 0.7907 | 79.07% |
| P-glycoprotein substrate | - | 0.8422 | 84.22% |
| CYP3A4 substrate | - | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| 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 | - | 0.6918 | 69.18% |
| 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 | - | 0.5877 | 58.77% |
| Skin irritation | - | 0.6090 | 60.90% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4115 | 41.15% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.7261 | 72.61% |
| Estrogen receptor binding | + | 0.6595 | 65.95% |
| Androgen receptor binding | - | 0.5534 | 55.34% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5411 | 54.11% |
| Aromatase binding | + | 0.8201 | 82.01% |
| PPAR gamma | + | 0.8058 | 80.58% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.96% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.71% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.97% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.02% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.93% | 94.00% |
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 | 72740006 |
| LOTUS | LTS0080131 |
| wikiData | Q105216315 |