1,3-Bis(ethenyl)-2-methoxybenzene
| Internal ID | 30affd8c-2449-4833-93eb-975c29437710 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 1,3-bis(ethenyl)-2-methoxybenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O/c1-4-9-7-6-8-10(5-2)11(9)12-3/h4-8H,1-2H2,3H3 |
| InChI Key | FOAAAVMLQBAMER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O |
| Molecular Weight | 160.21 g/mol |
| Exact Mass | 160.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9299 | 92.99% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7360 | 73.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9569 | 95.69% |
| OATP1B3 inhibitior | + | 0.9845 | 98.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9137 | 91.37% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9803 | 98.03% |
| CYP3A4 substrate | - | 0.7116 | 71.16% |
| CYP2C9 substrate | + | 0.7282 | 72.82% |
| CYP2D6 substrate | + | 0.3713 | 37.13% |
| CYP3A4 inhibition | - | 0.8855 | 88.55% |
| CYP2C9 inhibition | - | 0.8414 | 84.14% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | + | 0.8088 | 80.88% |
| CYP2C8 inhibition | - | 0.8968 | 89.68% |
| CYP inhibitory promiscuity | + | 0.5995 | 59.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6471 | 64.71% |
| Carcinogenicity (trinary) | Warning | 0.4768 | 47.68% |
| Eye corrosion | + | 0.9326 | 93.26% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.5995 | 59.95% |
| Skin corrosion | - | 0.5783 | 57.83% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5346 | 53.46% |
| Micronuclear | - | 0.8711 | 87.11% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.8998 | 89.98% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7315 | 73.15% |
| Acute Oral Toxicity (c) | III | 0.8650 | 86.50% |
| Estrogen receptor binding | - | 0.7267 | 72.67% |
| Androgen receptor binding | - | 0.8765 | 87.65% |
| Thyroid receptor binding | - | 0.7338 | 73.38% |
| Glucocorticoid receptor binding | - | 0.9211 | 92.11% |
| Aromatase binding | - | 0.8257 | 82.57% |
| PPAR gamma | - | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.9146 | 91.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.90% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.87% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.26% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.96% | 93.31% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.45% | 96.74% |
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 | 118268721 |
| LOTUS | LTS0056906 |
| wikiData | Q104998632 |