1-(5-Ethenyl-2-methoxyphenyl)-3-methylbut-2-en-1-one
| Internal ID | 8f2fcffb-5b38-4a93-bcd1-152756eaa1db |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | 1-(5-ethenyl-2-methoxyphenyl)-3-methylbut-2-en-1-one |
| SMILES (Canonical) | CC(=CC(=O)C1=C(C=CC(=C1)C=C)OC)C |
| SMILES (Isomeric) | CC(=CC(=O)C1=C(C=CC(=C1)C=C)OC)C |
| InChI | InChI=1S/C14H16O2/c1-5-11-6-7-14(16-4)12(9-11)13(15)8-10(2)3/h5-9H,1H2,2-4H3 |
| InChI Key | CGANNMLHGVBYHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O2 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 79694-87-4 |
| DTXSID40555943 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8651 | 86.51% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8537 | 85.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9490 | 94.90% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4626 | 46.26% |
| P-glycoprotein inhibitior | - | 0.9281 | 92.81% |
| P-glycoprotein substrate | - | 0.9249 | 92.49% |
| CYP3A4 substrate | - | 0.5899 | 58.99% |
| CYP2C9 substrate | - | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.7357 | 73.57% |
| CYP2C9 inhibition | - | 0.8924 | 89.24% |
| CYP2C19 inhibition | + | 0.7315 | 73.15% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | + | 0.8386 | 83.86% |
| CYP2C8 inhibition | - | 0.6859 | 68.59% |
| CYP inhibitory promiscuity | + | 0.7432 | 74.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7126 | 71.26% |
| Carcinogenicity (trinary) | Non-required | 0.6675 | 66.75% |
| Eye corrosion | - | 0.6434 | 64.34% |
| Eye irritation | + | 0.9676 | 96.76% |
| Skin irritation | - | 0.6458 | 64.58% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4267 | 42.67% |
| Micronuclear | - | 0.6626 | 66.26% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6655 | 66.55% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5933 | 59.33% |
| Acute Oral Toxicity (c) | III | 0.7836 | 78.36% |
| Estrogen receptor binding | + | 0.7156 | 71.56% |
| Androgen receptor binding | + | 0.5835 | 58.35% |
| Thyroid receptor binding | - | 0.5141 | 51.41% |
| Glucocorticoid receptor binding | - | 0.8233 | 82.33% |
| Aromatase binding | + | 0.6830 | 68.30% |
| PPAR gamma | - | 0.5225 | 52.25% |
| Honey bee toxicity | - | 0.8508 | 85.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7752 | 77.52% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 96.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.67% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.55% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.17% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.82% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.58% | 92.51% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.61% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.16% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.69% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.27% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.47% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14104354 |
| LOTUS | LTS0203195 |
| wikiData | Q82437400 |