(5Z)-4-bromo-5-(bromomethylene)-3-butyl-2(5H)-furanone
| Internal ID | 77b648a0-5bae-4c03-9b87-3d014f748cf9 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5Z)-4-bromo-5-(bromomethylidene)-3-butylfuran-2-one |
| SMILES (Canonical) | CCCCC1=C(C(=CBr)OC1=O)Br |
| SMILES (Isomeric) | CCCCC1=C(/C(=C/Br)/OC1=O)Br |
| InChI | InChI=1S/C9H10Br2O2/c1-2-3-4-6-8(11)7(5-10)13-9(6)12/h5H,2-4H2,1H3/b7-5- |
| InChI Key | UVJAGAXWVHGYRW-ALCCZGGFSA-N |
| Popularity | 46 references in papers |
| Molecular Formula | C9H10Br2O2 |
| Molecular Weight | 309.98 g/mol |
| Exact Mass | 309.90271 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL448241 |
| SCHEMBL1049932 |
| UVJAGAXWVHGYRW-ALCCZGGFSA- |
| UVJAGAXWVHGYRW-ALCCZGGFSA-N |
| 4-bromo-5Z-(bromomethylene)-3-butylfuran-2-one |
| (5Z)-4-bromo-5-(bromomethylene)-3-butyl-furan-2-one |
| (5Z)-4-BROMO-5-(BROMOMETHYLIDENE)-3-BUTYLFURAN-2-ONE |
| InChI=1/C9H10Br2O2/c1-2-3-4-6-8(11)7(5-10)13-9(6)12/h5H,2-4H2,1H3/b7-5- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9206 | 92.06% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4287 | 42.87% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9286 | 92.86% |
| P-glycoprotein inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein substrate | - | 0.9409 | 94.09% |
| CYP3A4 substrate | - | 0.5860 | 58.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.6456 | 64.56% |
| CYP2C19 inhibition | - | 0.5272 | 52.72% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.5707 | 57.07% |
| CYP2C8 inhibition | - | 0.8401 | 84.01% |
| CYP inhibitory promiscuity | + | 0.5192 | 51.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8108 | 81.08% |
| Carcinogenicity (trinary) | Danger | 0.3729 | 37.29% |
| Eye corrosion | - | 0.7646 | 76.46% |
| Eye irritation | + | 0.8834 | 88.34% |
| Skin irritation | - | 0.5137 | 51.37% |
| Skin corrosion | - | 0.8335 | 83.35% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6338 | 63.38% |
| Micronuclear | - | 0.8452 | 84.52% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | + | 0.5191 | 51.91% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7192 | 71.92% |
| Acute Oral Toxicity (c) | III | 0.7607 | 76.07% |
| Estrogen receptor binding | - | 0.5156 | 51.56% |
| Androgen receptor binding | - | 0.4909 | 49.09% |
| Thyroid receptor binding | - | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | - | 0.6506 | 65.06% |
| Aromatase binding | - | 0.8697 | 86.97% |
| PPAR gamma | - | 0.5991 | 59.91% |
| Honey bee toxicity | - | 0.9573 | 95.73% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6048 | 60.48% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 | 96.48% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.69% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 93.01% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.82% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.14% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.75% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.63% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.58% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.32% | 93.31% |
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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| PubChem | 9839657 |
| LOTUS | LTS0089543 |
| wikiData | Q105279900 |