methyl (E)-3-(5-methyl-6-oxopyran-2-yl)but-2-enoate
| Internal ID | 716426f6-6526-48c7-bdaf-79d4468e18ce |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | methyl (E)-3-(5-methyl-6-oxopyran-2-yl)but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O4/c1-7-4-5-9(15-11(7)13)8(2)6-10(12)14-3/h4-6H,1-3H3/b8-6+ |
| InChI Key | NSKQCOJQXSGJLZ-SOFGYWHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5186 | 51.86% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7894 | 78.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9749 | 97.49% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7917 | 79.17% |
| P-glycoprotein inhibitior | - | 0.9044 | 90.44% |
| P-glycoprotein substrate | - | 0.9187 | 91.87% |
| CYP3A4 substrate | - | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9113 | 91.13% |
| CYP3A4 inhibition | - | 0.8301 | 83.01% |
| CYP2C9 inhibition | - | 0.8413 | 84.13% |
| CYP2C19 inhibition | + | 0.7351 | 73.51% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | + | 0.6795 | 67.95% |
| CYP2C8 inhibition | - | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | + | 0.6292 | 62.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8101 | 81.01% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9264 | 92.64% |
| Eye irritation | + | 0.7599 | 75.99% |
| Skin irritation | - | 0.6893 | 68.93% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5257 | 52.57% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7030 | 70.30% |
| Acute Oral Toxicity (c) | III | 0.5029 | 50.29% |
| Estrogen receptor binding | - | 0.6652 | 66.52% |
| Androgen receptor binding | - | 0.5311 | 53.11% |
| Thyroid receptor binding | - | 0.8297 | 82.97% |
| Glucocorticoid receptor binding | - | 0.7910 | 79.10% |
| Aromatase binding | + | 0.6143 | 61.43% |
| PPAR gamma | - | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.8805 | 88.05% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9656 | 96.56% |
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 | 93.40% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.31% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.94% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.96% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.64% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.97% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.30% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.79% | 90.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21762755 |
| LOTUS | LTS0087648 |
| wikiData | Q105185100 |