4-Methoxy-3-methyl-6-pent-2-en-3-ylpyran-2-one
| Internal ID | 623f2f0b-c6c1-46e6-92bf-366ef2caea40 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-3-methyl-6-pent-2-en-3-ylpyran-2-one |
| SMILES (Canonical) | CCC(=CC)C1=CC(=C(C(=O)O1)C)OC |
| SMILES (Isomeric) | CCC(=CC)C1=CC(=C(C(=O)O1)C)OC |
| InChI | InChI=1S/C12H16O3/c1-5-9(6-2)11-7-10(14-4)8(3)12(13)15-11/h5,7H,6H2,1-4H3 |
| InChI Key | WOFOASAKJXKYLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7846 | 78.46% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7721 | 77.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6470 | 64.70% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | - | 0.8952 | 89.52% |
| CYP3A4 substrate | - | 0.5587 | 55.87% |
| 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 | - | 0.6047 | 60.47% |
| 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 | + | 0.7400 | 74.00% |
| Skin irritation | - | 0.6090 | 60.90% |
| Skin corrosion | - | 0.9777 | 97.77% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5341 | 53.41% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8777 | 87.77% |
| Acute Oral Toxicity (c) | III | 0.7261 | 72.61% |
| Estrogen receptor binding | - | 0.6334 | 63.34% |
| Androgen receptor binding | - | 0.6198 | 61.98% |
| Thyroid receptor binding | - | 0.7931 | 79.31% |
| Glucocorticoid receptor binding | - | 0.7222 | 72.22% |
| Aromatase binding | - | 0.6406 | 64.06% |
| PPAR gamma | - | 0.7394 | 73.94% |
| Honey bee toxicity | - | 0.8732 | 87.32% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.43% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.59% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.65% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.69% | 92.62% |
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 | 139583692 |
| LOTUS | LTS0032719 |
| wikiData | Q75065503 |