5-(E)-But-2-enylidene-3-propyl-5H-furan-2-one
| Internal ID | bfeb7060-1f43-4db9-8581-947fb20968c3 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5E)-5-[(E)-but-2-enylidene]-3-propylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5,7-8H,4,6H2,1-2H3/b5-3+,10-7+ |
| InChI Key | BIYLHDYSCBLLJI-RVAGFXNCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.9165 | 91.65% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5516 | 55.16% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.8459 | 84.59% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8619 | 86.19% |
| P-glycoprotein inhibitior | - | 0.9890 | 98.90% |
| P-glycoprotein substrate | - | 0.9134 | 91.34% |
| CYP3A4 substrate | - | 0.6008 | 60.08% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.8716 | 87.16% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.7079 | 70.79% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.5089 | 50.89% |
| CYP2C8 inhibition | - | 0.8919 | 89.19% |
| CYP inhibitory promiscuity | + | 0.5567 | 55.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4571 | 45.71% |
| Eye corrosion | - | 0.6625 | 66.25% |
| Eye irritation | + | 0.6824 | 68.24% |
| Skin irritation | + | 0.5549 | 55.49% |
| Skin corrosion | - | 0.8966 | 89.66% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6072 | 60.72% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | + | 0.7609 | 76.09% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.7809 | 78.09% |
| Estrogen receptor binding | - | 0.8960 | 89.60% |
| Androgen receptor binding | - | 0.7903 | 79.03% |
| Thyroid receptor binding | - | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | - | 0.8605 | 86.05% |
| Aromatase binding | - | 0.8075 | 80.75% |
| PPAR gamma | - | 0.6800 | 68.00% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8629 | 86.29% |
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 | 96.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.22% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.63% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.01% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.62% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.75% | 89.34% |
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 | 10035170 |
| LOTUS | LTS0099903 |
| wikiData | Q77385118 |