Benzofuran, 5-methoxy-2-(1-methylethenyl)-
| Internal ID | 5e42e1e3-8517-4687-9427-88305e3fdb12 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 5-methoxy-2-prop-1-en-2-yl-1-benzofuran |
| SMILES (Canonical) | CC(=C)C1=CC2=C(O1)C=CC(=C2)OC |
| SMILES (Isomeric) | CC(=C)C1=CC2=C(O1)C=CC(=C2)OC |
| InChI | InChI=1S/C12H12O2/c1-8(2)12-7-9-6-10(13-3)4-5-11(9)14-12/h4-7H,1H2,2-3H3 |
| InChI Key | JNEUPZYEPHSJNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O2 |
| Molecular Weight | 188.22 g/mol |
| Exact Mass | 188.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 22.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Benzofuran, 5-methoxy-2-(1-methylethenyl)- |
| DTXSID40460841 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4775 | 47.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9418 | 94.18% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7806 | 78.06% |
| P-glycoprotein inhibitior | - | 0.9009 | 90.09% |
| P-glycoprotein substrate | - | 0.9304 | 93.04% |
| CYP3A4 substrate | - | 0.6129 | 61.29% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7028 | 70.28% |
| CYP3A4 inhibition | + | 0.6282 | 62.82% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | + | 0.6877 | 68.77% |
| CYP2D6 inhibition | - | 0.8386 | 83.86% |
| CYP1A2 inhibition | + | 0.8883 | 88.83% |
| CYP2C8 inhibition | - | 0.6488 | 64.88% |
| CYP inhibitory promiscuity | + | 0.8602 | 86.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8193 | 81.93% |
| Carcinogenicity (trinary) | Non-required | 0.4303 | 43.03% |
| Eye corrosion | - | 0.9216 | 92.16% |
| Eye irritation | + | 0.9337 | 93.37% |
| Skin irritation | - | 0.7044 | 70.44% |
| Skin corrosion | - | 0.9769 | 97.69% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5169 | 51.69% |
| Micronuclear | + | 0.6174 | 61.74% |
| Hepatotoxicity | - | 0.5652 | 56.52% |
| skin sensitisation | + | 0.6790 | 67.90% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7018 | 70.18% |
| Acute Oral Toxicity (c) | III | 0.7732 | 77.32% |
| Estrogen receptor binding | - | 0.4897 | 48.97% |
| Androgen receptor binding | + | 0.5963 | 59.63% |
| Thyroid receptor binding | - | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | - | 0.6777 | 67.77% |
| Aromatase binding | + | 0.7388 | 73.88% |
| PPAR gamma | - | 0.5197 | 51.97% |
| Honey bee toxicity | - | 0.8735 | 87.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9532 | 95.32% |
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 | 97.91% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.14% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.43% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.34% | 90.24% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.80% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.23% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.18% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11275483 |
| LOTUS | LTS0073774 |
| wikiData | Q82284992 |