3-butyl-5-methyl-2(5H)-furanone
| Internal ID | 6225d5db-ff71-48ed-b8df-5febf484ac38 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-butyl-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)11-9(8)10/h6-7H,3-5H2,1-2H3 |
| InChI Key | RCSATRMLXFVWIJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H14O2 |
| Molecular Weight | 154.21 g/mol |
| Exact Mass | 154.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 3-butyl-5-methyl-5H-furan-2-one |
| SCHEMBL16431776 |
| 3-butyl-5-methyl-3-oxol-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9027 | 90.27% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4658 | 46.58% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.8649 | 86.49% |
| CYP3A4 substrate | - | 0.5805 | 58.05% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8516 | 85.16% |
| CYP2C9 inhibition | - | 0.8856 | 88.56% |
| CYP2C19 inhibition | - | 0.6818 | 68.18% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | + | 0.6331 | 63.31% |
| CYP2C8 inhibition | - | 0.9144 | 91.44% |
| CYP inhibitory promiscuity | + | 0.5297 | 52.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4946 | 49.46% |
| Eye corrosion | - | 0.8228 | 82.28% |
| Eye irritation | + | 0.8906 | 89.06% |
| Skin irritation | + | 0.7257 | 72.57% |
| Skin corrosion | - | 0.8340 | 83.40% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5950 | 59.50% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7051 | 70.51% |
| skin sensitisation | + | 0.7373 | 73.73% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6522 | 65.22% |
| Acute Oral Toxicity (c) | III | 0.7223 | 72.23% |
| Estrogen receptor binding | - | 0.8935 | 89.35% |
| Androgen receptor binding | - | 0.8168 | 81.68% |
| Thyroid receptor binding | - | 0.8116 | 81.16% |
| Glucocorticoid receptor binding | - | 0.8897 | 88.97% |
| Aromatase binding | - | 0.8956 | 89.56% |
| PPAR gamma | - | 0.9299 | 92.99% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9393 | 93.93% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.86% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.25% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13548530 |
| LOTUS | LTS0034177 |
| wikiData | Q105233933 |