Benzeneacetic acid, 4-(acetyloxy)-3-methoxy-, methyl ester
| Internal ID | f04ec514-6623-412d-bc1a-10c76f00cd85 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-8(13)17-10-5-4-9(6-11(10)15-2)7-12(14)16-3/h4-6H,7H2,1-3H3 |
| InChI Key | SEHYXBTZDJXHIT-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) | 61.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate |
| 15964-86-0 |
| Methyl 3-methoxy-4-acetoxyphenylacetate |
| SEHYXBTZDJXHIT-UHFFFAOYSA-N |
| Acetic acid, (4-hydroxy-3-methoxyphenyl)-, methyl ester, acetate |
| Methyl [4-(acetyloxy)-3-methoxyphenyl]acetate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.7978 | 79.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8733 | 87.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7686 | 76.86% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.6969 | 69.69% |
| CYP3A4 substrate | - | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.7937 | 79.37% |
| CYP3A4 inhibition | - | 0.8979 | 89.79% |
| CYP2C9 inhibition | - | 0.9498 | 94.98% |
| CYP2C19 inhibition | - | 0.6972 | 69.72% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.5778 | 57.78% |
| CYP2C8 inhibition | + | 0.5704 | 57.04% |
| CYP inhibitory promiscuity | - | 0.8529 | 85.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6881 | 68.81% |
| Carcinogenicity (trinary) | Non-required | 0.6736 | 67.36% |
| Eye corrosion | - | 0.8390 | 83.90% |
| Eye irritation | + | 0.9617 | 96.17% |
| Skin irritation | - | 0.8117 | 81.17% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5374 | 53.74% |
| Micronuclear | - | 0.6749 | 67.49% |
| Hepatotoxicity | + | 0.5355 | 53.55% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.6854 | 68.54% |
| Estrogen receptor binding | + | 0.5579 | 55.79% |
| Androgen receptor binding | - | 0.8126 | 81.26% |
| Thyroid receptor binding | - | 0.8228 | 82.28% |
| Glucocorticoid receptor binding | - | 0.6795 | 67.95% |
| Aromatase binding | + | 0.5359 | 53.59% |
| PPAR gamma | - | 0.7779 | 77.79% |
| Honey bee toxicity | - | 0.8585 | 85.85% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9562 | 95.62% |
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 | 96.63% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.54% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.08% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.71% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.08% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.24% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.85% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.76% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
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 | 586458 |
| LOTUS | LTS0057660 |
| wikiData | Q105251198 |