Ethanone, 1-(7-methoxy-2-benzofuranyl)-
| Internal ID | ba55bac2-6ea0-4d42-8228-2a4b282976a5 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 1-(7-methoxy-1-benzofuran-2-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3 |
| InChI Key | MUUMFANQVPWPFY-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C11H10O3 |
| Molecular Weight | 190.19 g/mol |
| Exact Mass | 190.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 43071-52-9 |
| 1-(7-methoxybenzofuran-2-yl)ethanone |
| 1-(7-Methoxy-1-benzofuran-2-yl)ethanone |
| Ethanone, 1-(7-methoxy-2-benzofuranyl)- |
| 2-acetyl-7-methoxybenzo[b]furan |
| 7-Methoxy-2-benzofuranyl methyl ketone |
| 1-(7-Methoxybenzofuran-2-yl)ethan-1-one |
| 1-(7-Methoxy-1-benzofuran-2-yl)-1-ethanone |
| KETONE, 7-METHOXY-2-BENZOFURANYL METHYL |
| 1-(7-methoxy-1-benzofuran-2-yl)ethan-1-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6518 | 65.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9780 | 97.80% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8488 | 84.88% |
| P-glycoprotein inhibitior | - | 0.9306 | 93.06% |
| P-glycoprotein substrate | - | 0.9589 | 95.89% |
| CYP3A4 substrate | - | 0.5625 | 56.25% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | - | 0.8387 | 83.87% |
| CYP2C19 inhibition | + | 0.5290 | 52.90% |
| CYP2D6 inhibition | - | 0.8282 | 82.82% |
| CYP1A2 inhibition | + | 0.9506 | 95.06% |
| CYP2C8 inhibition | - | 0.6704 | 67.04% |
| CYP inhibitory promiscuity | + | 0.5438 | 54.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8886 | 88.86% |
| Carcinogenicity (trinary) | Warning | 0.5719 | 57.19% |
| Eye corrosion | - | 0.7198 | 71.98% |
| Eye irritation | + | 0.8975 | 89.75% |
| Skin irritation | - | 0.5459 | 54.59% |
| Skin corrosion | - | 0.9821 | 98.21% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5150 | 51.50% |
| Micronuclear | + | 0.7474 | 74.74% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.6572 | 65.72% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4659 | 46.59% |
| Acute Oral Toxicity (c) | III | 0.7115 | 71.15% |
| Estrogen receptor binding | - | 0.7337 | 73.37% |
| Androgen receptor binding | + | 0.5480 | 54.80% |
| Thyroid receptor binding | - | 0.7869 | 78.69% |
| Glucocorticoid receptor binding | - | 0.6630 | 66.30% |
| Aromatase binding | + | 0.5571 | 55.71% |
| PPAR gamma | - | 0.7052 | 70.52% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.7881 | 78.81% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
10 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.25% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.69% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.72% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.41% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.19% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.25% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.49% | 91.19% |
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 | 39378 |
| LOTUS | LTS0250531 |
| wikiData | Q77512614 |