2-Methoxy-3-methyl-6-(4-methylhepta-2,4-dien-2-yl)pyran-4-one
| Internal ID | c35d4060-1205-409d-b610-8f10f581da41 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-methoxy-3-methyl-6-(4-methylhepta-2,4-dien-2-yl)pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-6-7-10(2)8-11(3)14-9-13(16)12(4)15(17-5)18-14/h7-9H,6H2,1-5H3 |
| InChI Key | PQFNJZQHCVCCPG-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 | 4.00 |
| 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 | + | 0.8564 | 85.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7721 | 77.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6891 | 68.91% |
| P-glycoprotein inhibitior | - | 0.6664 | 66.64% |
| P-glycoprotein substrate | - | 0.8592 | 85.92% |
| CYP3A4 substrate | - | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 0.6492 | 64.92% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| 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 | - | 0.7853 | 78.53% |
| 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 | - | 0.6552 | 65.52% |
| Skin irritation | - | 0.6090 | 60.90% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7257 | 72.57% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| 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 | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | III | 0.7261 | 72.61% |
| Estrogen receptor binding | + | 0.7038 | 70.38% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | + | 0.5744 | 57.44% |
| Aromatase binding | + | 0.7927 | 79.27% |
| PPAR gamma | + | 0.6873 | 68.73% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 94.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.72% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.65% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.95% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.01% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.03% | 85.14% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.32% | 90.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72740004 |
| LOTUS | LTS0055434 |
| wikiData | Q105213214 |