(E)-4-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methylbut-2-enal
| Internal ID | ce7be24d-c1ca-47f2-9e85-ecfa7239e3b7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | (E)-4-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methylbut-2-enal |
| SMILES (Canonical) | CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C=O |
| SMILES (Isomeric) | C/C(=C\CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)/C=O |
| InChI | InChI=1S/C16H16O5/c1-10(9-17)4-5-11-13(19-2)8-14(20-3)12-6-7-15(18)21-16(11)12/h4,6-9H,5H2,1-3H3/b10-4+ |
| InChI Key | WZYSRODKTAPDMH-ONNFQVAWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O5 |
| Molecular Weight | 288.29 g/mol |
| Exact Mass | 288.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.8973 | 89.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6248 | 62.48% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein inhibitior | - | 0.5408 | 54.08% |
| P-glycoprotein substrate | - | 0.7093 | 70.93% |
| CYP3A4 substrate | - | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8118 | 81.18% |
| CYP2C9 inhibition | - | 0.6991 | 69.91% |
| CYP2C19 inhibition | + | 0.6113 | 61.13% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | + | 0.8466 | 84.66% |
| CYP2C8 inhibition | - | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | + | 0.8406 | 84.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6231 | 62.31% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8043 | 80.43% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6771 | 67.71% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8274 | 82.74% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.7040 | 70.40% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.7892 | 78.92% |
| Aromatase binding | + | 0.6988 | 69.88% |
| PPAR gamma | + | 0.7455 | 74.55% |
| Honey bee toxicity | - | 0.8059 | 80.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.45% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.63% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.52% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.36% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.90% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
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 | 101914292 |
| LOTUS | LTS0058798 |
| wikiData | Q105323668 |