Methyl 2-acetyl-5-hydroxy-3-methoxyphenylacetate
| Internal ID | d9a51255-ab84-440c-85f4-08704e01004b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl 2-(2-acetyl-5-hydroxy-3-methoxyphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-7(13)12-8(5-11(15)17-3)4-9(14)6-10(12)16-2/h4,6,14H,5H2,1-3H3 |
| InChI Key | DMZMAZUKRWSZCB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| methyl 2-acetyl-5-hydroxy-3-methoxyphenylacetate |
| RefChem:925651 |
| 2-Acetyl-3-methoxy-5-hydroxyphenylacetic acid methyl ester |
| CHEBI:201145 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | + | 0.7116 | 71.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8932 | 89.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.7975 | 79.75% |
| CYP3A4 substrate | - | 0.5632 | 56.32% |
| CYP2C9 substrate | - | 0.7765 | 77.65% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.7918 | 79.18% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.5646 | 56.46% |
| CYP inhibitory promiscuity | - | 0.8745 | 87.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6820 | 68.20% |
| Carcinogenicity (trinary) | Non-required | 0.7375 | 73.75% |
| Eye corrosion | - | 0.9478 | 94.78% |
| Eye irritation | + | 0.8773 | 87.73% |
| Skin irritation | - | 0.7829 | 78.29% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4377 | 43.77% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | II | 0.4894 | 48.94% |
| Estrogen receptor binding | - | 0.5698 | 56.98% |
| Androgen receptor binding | - | 0.6446 | 64.46% |
| Thyroid receptor binding | - | 0.8118 | 81.18% |
| Glucocorticoid receptor binding | - | 0.6717 | 67.17% |
| Aromatase binding | - | 0.5622 | 56.22% |
| PPAR gamma | - | 0.6128 | 61.28% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.9568 | 95.68% |
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 | 96.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.30% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.91% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.67% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.79% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.70% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.70% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16086620 |
| LOTUS | LTS0217623 |
| wikiData | Q77281392 |