Ethyl 3,5-dimethoxy-2-propionylphenylacetate
| Internal ID | 89d872bb-0f02-4d38-bff2-d814ff305672 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | ethyl 2-(3,5-dimethoxy-2-propanoylphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-5-12(16)15-10(8-14(17)20-6-2)7-11(18-3)9-13(15)19-4/h7,9H,5-6,8H2,1-4H3 |
| InChI Key | IJRJRVFFFFHMIJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8302 | 83.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9360 | 93.60% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5959 | 59.59% |
| P-glycoprotein inhibitior | - | 0.8710 | 87.10% |
| P-glycoprotein substrate | - | 0.9225 | 92.25% |
| CYP3A4 substrate | - | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 0.7695 | 76.95% |
| CYP2D6 substrate | - | 0.8431 | 84.31% |
| CYP3A4 inhibition | - | 0.7189 | 71.89% |
| CYP2C9 inhibition | - | 0.6719 | 67.19% |
| CYP2C19 inhibition | + | 0.7317 | 73.17% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | + | 0.6776 | 67.76% |
| CYP2C8 inhibition | + | 0.4664 | 46.64% |
| CYP inhibitory promiscuity | - | 0.6708 | 67.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7099 | 70.99% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | + | 0.8628 | 86.28% |
| Skin irritation | - | 0.9389 | 93.89% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4848 | 48.48% |
| Micronuclear | - | 0.6993 | 69.93% |
| Hepatotoxicity | + | 0.6236 | 62.36% |
| skin sensitisation | - | 0.7622 | 76.22% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6781 | 67.81% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4900 | 49.00% |
| Acute Oral Toxicity (c) | III | 0.6425 | 64.25% |
| Estrogen receptor binding | + | 0.5937 | 59.37% |
| Androgen receptor binding | - | 0.6298 | 62.98% |
| Thyroid receptor binding | - | 0.7629 | 76.29% |
| Glucocorticoid receptor binding | + | 0.5556 | 55.56% |
| Aromatase binding | - | 0.5171 | 51.71% |
| PPAR gamma | + | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.9256 | 92.56% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 96.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.27% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.66% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.31% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.08% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.55% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.22% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.08% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.88% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.02% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.60% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591606 |
| LOTUS | LTS0261654 |
| wikiData | Q104168858 |