2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-4-one
| Internal ID | 0976c8ed-ec5b-48fa-bfa0-1f3b374dcb55 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-7-9(2)8-10(3)14-11(4)13(16)12(5)15(17-6)18-14/h7-8H,1-6H3/b9-7-,10-8- |
| InChI Key | IDTMJMBDTGUTDU-XOHWUJONSA-N |
| Popularity | 3 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) | 3.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-methoxy-35-dimethyl-6-2z4z-4-methylhexa-24-dien-2-ylpyran-4-one.jpg "2D Structure of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8093 | 80.93% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8035 | 80.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9832 | 98.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5782 | 57.82% |
| P-glycoprotein inhibitior | - | 0.6663 | 66.63% |
| P-glycoprotein substrate | - | 0.9194 | 91.94% |
| CYP3A4 substrate | - | 0.5188 | 51.88% |
| 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 | - | 0.9253 | 92.53% |
| 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 | - | 0.5827 | 58.27% |
| Skin irritation | - | 0.5334 | 53.34% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7462 | 74.62% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5175 | 51.75% |
| Thyroid receptor binding | - | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | + | 0.5533 | 55.33% |
| Aromatase binding | + | 0.7236 | 72.36% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.10% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.90% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.51% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23428094 |
| LOTUS | LTS0257617 |
| wikiData | Q105111523 |