2-(5-Ethenyl-5-methyloxolan-2-yl)-1-(4-methylfuran-2-yl)propan-1-one
| Internal ID | 661989f9-8c6c-4b91-872e-49cc58ab1990 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 2-(5-ethenyl-5-methyloxolan-2-yl)-1-(4-methylfuran-2-yl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-5-15(4)7-6-12(18-15)11(3)14(16)13-8-10(2)9-17-13/h5,8-9,11-12H,1,6-7H2,2-4H3 |
| InChI Key | DJFSWRNRUGTHCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.7130 | 71.30% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5053 | 50.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8590 | 85.90% |
| P-glycoprotein inhibitior | - | 0.8731 | 87.31% |
| P-glycoprotein substrate | - | 0.8883 | 88.83% |
| CYP3A4 substrate | + | 0.5907 | 59.07% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.7515 | 75.15% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.7593 | 75.93% |
| CYP2D6 inhibition | - | 0.9242 | 92.42% |
| CYP1A2 inhibition | + | 0.5434 | 54.34% |
| CYP2C8 inhibition | - | 0.7623 | 76.23% |
| CYP inhibitory promiscuity | - | 0.7895 | 78.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.4782 | 47.82% |
| Eye corrosion | - | 0.8911 | 89.11% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8700 | 87.00% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6914 | 69.14% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5768 | 57.68% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.7194 | 71.94% |
| Nephrotoxicity | - | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.5957 | 59.57% |
| Estrogen receptor binding | + | 0.7263 | 72.63% |
| Androgen receptor binding | - | 0.5069 | 50.69% |
| Thyroid receptor binding | + | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.5586 | 55.86% |
| Aromatase binding | - | 0.6347 | 63.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8224 | 82.24% |
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 | 94.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.99% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.29% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.29% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.71% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.59% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.19% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.83% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162904748 |
| LOTUS | LTS0204411 |
| wikiData | Q104982130 |