(E)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylbut-3-en-2-one
| Internal ID | 217fe520-34e0-4aaa-9a03-9e85e92d8ede |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| IUPAC Name | (E)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylbut-3-en-2-one |
| SMILES (Canonical) | CC(=CC1=CC(=C(C(=C1)OC)O)OC)C(=O)C |
| SMILES (Isomeric) | C/C(=C\C1=CC(=C(C(=C1)OC)O)OC)/C(=O)C |
| InChI | InChI=1S/C13H16O4/c1-8(9(2)14)5-10-6-11(16-3)13(15)12(7-10)17-4/h5-7,15H,1-4H3/b8-5+ |
| InChI Key | KLZSQLOZYREJNN-VMPITWQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7980 | 79.80% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7988 | 79.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9755 | 97.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7293 | 72.93% |
| P-glycoprotein inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein substrate | - | 0.9310 | 93.10% |
| CYP3A4 substrate | - | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7868 | 78.68% |
| CYP3A4 inhibition | - | 0.7188 | 71.88% |
| CYP2C9 inhibition | - | 0.9594 | 95.94% |
| CYP2C19 inhibition | + | 0.5893 | 58.93% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.5620 | 56.20% |
| CYP2C8 inhibition | - | 0.7569 | 75.69% |
| CYP inhibitory promiscuity | - | 0.5062 | 50.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6685 | 66.85% |
| Eye corrosion | - | 0.8152 | 81.52% |
| Eye irritation | + | 0.9283 | 92.83% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6261 | 62.61% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.6488 | 64.88% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7104 | 71.04% |
| Acute Oral Toxicity (c) | III | 0.4948 | 49.48% |
| Estrogen receptor binding | + | 0.5717 | 57.17% |
| Androgen receptor binding | - | 0.6146 | 61.46% |
| Thyroid receptor binding | - | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | - | 0.7142 | 71.42% |
| Aromatase binding | - | 0.5632 | 56.32% |
| PPAR gamma | - | 0.5375 | 53.75% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 | 97.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.28% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.72% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.98% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.58% | 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 | 11230095 |
| LOTUS | LTS0062443 |
| wikiData | Q105142881 |