1-(3-Methoxyfuran-2-yl)ethanone
| Internal ID | 7fb2559f-2a96-46dd-ae65-52fc3ee437b3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-(3-methoxyfuran-2-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8O3/c1-5(8)7-6(9-2)3-4-10-7/h3-4H,1-2H3 |
| InChI Key | BPKABICDFNDFMV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H8O3 |
| Molecular Weight | 140.14 g/mol |
| Exact Mass | 140.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 3420-58-4 |
| 2-Acetyl-3-methoxy-furan |
| SCHEMBL6853608 |
| 1-(3-methoxy-2-furyl)ethanone |
| DTXSID20632089 |
| 1-(3-Methoxyfuran-2-yl)ethan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7505 | 75.05% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8056 | 80.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9749 | 97.49% |
| OATP1B3 inhibitior | + | 0.9830 | 98.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein substrate | - | 0.9797 | 97.97% |
| CYP3A4 substrate | - | 0.6387 | 63.87% |
| CYP2C9 substrate | - | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.7922 | 79.22% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | + | 0.7555 | 75.55% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | + | 0.9213 | 92.13% |
| CYP2C8 inhibition | - | 0.8760 | 87.60% |
| CYP inhibitory promiscuity | + | 0.6343 | 63.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8740 | 87.40% |
| Carcinogenicity (trinary) | Non-required | 0.4633 | 46.33% |
| Eye corrosion | + | 0.7031 | 70.31% |
| Eye irritation | + | 0.9749 | 97.49% |
| Skin irritation | - | 0.5384 | 53.84% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7105 | 71.05% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.5884 | 58.84% |
| Estrogen receptor binding | - | 0.9446 | 94.46% |
| Androgen receptor binding | - | 0.7992 | 79.92% |
| Thyroid receptor binding | - | 0.8386 | 83.86% |
| Glucocorticoid receptor binding | - | 0.9175 | 91.75% |
| Aromatase binding | - | 0.8653 | 86.53% |
| PPAR gamma | - | 0.8793 | 87.93% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | - | 0.3873 | 38.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.04% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.33% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.72% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.62% | 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 | 23271201 |
| LOTUS | LTS0114917 |
| wikiData | Q82539551 |