2-methyl-4-(3-methylbutyl)-2H-furan-5-one
| Internal ID | df6ab75b-6da4-4938-844d-84683820ec72 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-methyl-4-(3-methylbutyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-7(2)4-5-9-6-8(3)12-10(9)11/h6-8H,4-5H2,1-3H3 |
| InChI Key | KQPBMHCJEFMCSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7603 | 76.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5114 | 51.14% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9034 | 90.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein substrate | - | 0.8864 | 88.64% |
| CYP3A4 substrate | - | 0.5584 | 55.84% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.8783 | 87.83% |
| CYP2C19 inhibition | - | 0.7426 | 74.26% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | + | 0.5427 | 54.27% |
| CYP2C8 inhibition | - | 0.9892 | 98.92% |
| CYP inhibitory promiscuity | - | 0.5982 | 59.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5212 | 52.12% |
| Eye corrosion | - | 0.8704 | 87.04% |
| Eye irritation | + | 0.8603 | 86.03% |
| Skin irritation | + | 0.6921 | 69.21% |
| Skin corrosion | - | 0.8826 | 88.26% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5957 | 59.57% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.7180 | 71.80% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5394 | 53.94% |
| Acute Oral Toxicity (c) | III | 0.7549 | 75.49% |
| Estrogen receptor binding | - | 0.9129 | 91.29% |
| Androgen receptor binding | - | 0.8271 | 82.71% |
| Thyroid receptor binding | - | 0.8533 | 85.33% |
| Glucocorticoid receptor binding | - | 0.8488 | 84.88% |
| Aromatase binding | - | 0.9171 | 91.71% |
| PPAR gamma | - | 0.9391 | 93.91% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 | 92.38% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.39% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.41% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.71% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.61% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
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 | 11521147 |
| LOTUS | LTS0003430 |
| wikiData | Q105144684 |