Methyl 2-(2-acetyl-3,5-dihydroxy-4,6-dimethylphenyl)acetate
| Internal ID | 1349eb20-f9d4-4c44-a410-1d2e980e8d77 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl 2-(2-acetyl-3,5-dihydroxy-4,6-dimethylphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O5/c1-6-9(5-10(15)18-4)11(8(3)14)13(17)7(2)12(6)16/h16-17H,5H2,1-4H3 |
| InChI Key | UIHGIOXHCHTXPG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:157260 |
| Methyl 2-(2-acetyl-3,5-dihydroxy-4,6-dimethylphenyl)acetic acid |
| CHEBI:213343 |
| 1392419-78-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8913 | 89.13% |
| Caco-2 | + | 0.6263 | 62.63% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8236 | 82.36% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.7727 | 77.27% |
| OATP1B3 inhibitior | + | 0.8553 | 85.53% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8610 | 86.10% |
| P-glycoprotein inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein substrate | - | 0.8772 | 87.72% |
| CYP3A4 substrate | - | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.7221 | 72.21% |
| CYP2D6 inhibition | - | 0.7405 | 74.05% |
| CYP1A2 inhibition | - | 0.8273 | 82.73% |
| CYP2C8 inhibition | - | 0.8770 | 87.70% |
| CYP inhibitory promiscuity | - | 0.8069 | 80.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7671 | 76.71% |
| Carcinogenicity (trinary) | Non-required | 0.7760 | 77.60% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | + | 0.9054 | 90.54% |
| Skin irritation | - | 0.7886 | 78.86% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4801 | 48.01% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5122 | 51.22% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6660 | 66.60% |
| Acute Oral Toxicity (c) | III | 0.4503 | 45.03% |
| Estrogen receptor binding | - | 0.5396 | 53.96% |
| Androgen receptor binding | - | 0.6571 | 65.71% |
| Thyroid receptor binding | - | 0.7572 | 75.72% |
| Glucocorticoid receptor binding | - | 0.5566 | 55.66% |
| Aromatase binding | - | 0.7449 | 74.49% |
| PPAR gamma | - | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.9508 | 95.08% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9494 | 94.94% |
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 | 91.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.96% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.14% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.97% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.79% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.62% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.37% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56971043 |
| LOTUS | LTS0195458 |
| wikiData | Q77560055 |