2-Methoxy-3-methyl-6-(4-methylhexa-2,4-dien-2-yl)pyran-4-one
| Internal ID | 671240b8-1fb1-4217-902f-684b32dc4f63 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-methoxy-3-methyl-6-(4-methylhexa-2,4-dien-2-yl)pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c1-6-9(2)7-10(3)13-8-12(15)11(4)14(16-5)17-13/h6-8H,1-5H3 |
| InChI Key | IZRINGWNLKDKBD-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 | 3.60 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8032 | 80.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8035 | 80.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.9832 | 98.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4686 | 46.86% |
| P-glycoprotein inhibitior | - | 0.7427 | 74.27% |
| P-glycoprotein substrate | - | 0.9091 | 90.91% |
| CYP3A4 substrate | - | 0.5379 | 53.79% |
| CYP2C9 substrate | - | 0.8375 | 83.75% |
| CYP2D6 substrate | - | 0.8077 | 80.77% |
| CYP3A4 inhibition | - | 0.8922 | 89.22% |
| CYP2C9 inhibition | - | 0.9396 | 93.96% |
| CYP2C19 inhibition | + | 0.7648 | 76.48% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | + | 0.6803 | 68.03% |
| CYP2C8 inhibition | - | 0.8891 | 88.91% |
| CYP inhibitory promiscuity | + | 0.7629 | 76.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8358 | 83.58% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.8119 | 81.19% |
| Eye irritation | - | 0.5522 | 55.22% |
| Skin irritation | - | 0.5334 | 53.34% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6695 | 66.95% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7615 | 76.15% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.5734 | 57.34% |
| Androgen receptor binding | - | 0.5164 | 51.64% |
| Thyroid receptor binding | - | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.5630 | 56.30% |
| Aromatase binding | + | 0.7766 | 77.66% |
| PPAR gamma | + | 0.6193 | 61.93% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9286 | 92.86% |
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 | 93.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.11% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.23% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.42% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.50% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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 | 78201150 |
| LOTUS | LTS0027794 |
| wikiData | Q105123417 |