Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
| Internal ID | 2eaa1db3-851d-4022-b2a0-5e5361b40c7b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate |
| SMILES (Canonical) | CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C |
| SMILES (Isomeric) | CCOC(=O)CC1=C(C(=CC(=C1)O)O)C(=O)C |
| InChI | InChI=1S/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3 |
| InChI Key | TURXCFUGBPBPRS-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:1082335 |
| 19054-27-4 |
| ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate |
| Benzeneacetic acid, 2-acetyl-3,5-dihydroxy-, ethyl ester |
| 2-Acetyl-3,5-dihydroxyphenylacetic acid ethyl ester |
| ethyl 2-acetyl-3,5-dihydroxyphenylacetate |
| orb1303900 |
| SCHEMBL29575789 |
| DTXSID00940619 |
| CHEBI:181254 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9043 | 90.43% |
| Caco-2 | + | 0.7809 | 78.09% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9365 | 93.65% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein substrate | - | 0.9667 | 96.67% |
| CYP3A4 substrate | - | 0.5460 | 54.60% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.5873 | 58.73% |
| CYP2C9 inhibition | - | 0.5637 | 56.37% |
| CYP2C19 inhibition | + | 0.5524 | 55.24% |
| CYP2D6 inhibition | - | 0.8424 | 84.24% |
| CYP1A2 inhibition | - | 0.7032 | 70.32% |
| CYP2C8 inhibition | - | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | - | 0.6621 | 66.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7666 | 76.66% |
| Carcinogenicity (trinary) | Non-required | 0.7599 | 75.99% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | + | 0.9712 | 97.12% |
| Skin irritation | - | 0.8363 | 83.63% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4484 | 44.84% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5700 | 57.00% |
| skin sensitisation | - | 0.5646 | 56.46% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4534 | 45.34% |
| Acute Oral Toxicity (c) | III | 0.7548 | 75.48% |
| Estrogen receptor binding | + | 0.8480 | 84.80% |
| Androgen receptor binding | - | 0.6543 | 65.43% |
| Thyroid receptor binding | - | 0.8196 | 81.96% |
| Glucocorticoid receptor binding | + | 0.5709 | 57.09% |
| Aromatase binding | - | 0.6866 | 68.66% |
| PPAR gamma | - | 0.5890 | 58.90% |
| Honey bee toxicity | - | 0.9265 | 92.65% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 93.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.41% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.99% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.49% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.57% | 96.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.97% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.04% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.66% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 177045 |
| LOTUS | LTS0250244 |
| wikiData | Q44011638 |