[2-[2-(Acetyloxymethyl)oxiran-2-yl]-4-methoxy-5-methylphenyl] 2-methylbut-2-enoate
| Internal ID | 8fcc43c2-c9a3-4cab-a967-b6bf7fbf8e58 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [2-[2-(acetyloxymethyl)oxiran-2-yl]-4-methoxy-5-methylphenyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O6/c1-6-11(2)17(20)24-16-7-12(3)15(21-5)8-14(16)18(10-23-18)9-22-13(4)19/h6-8H,9-10H2,1-5H3 |
| InChI Key | FZEGVWGMVBZRSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O6 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2-[2-(Acetyloxymethyl)oxiran-2-yl]-4-methoxy-5-methylphenyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-acetyloxymethyloxiran-2-yl-4-methoxy-5-methylphenyl-2-methylbut-2-enoate.jpg "2D Structure of [2-[2-(Acetyloxymethyl)oxiran-2-yl]-4-methoxy-5-methylphenyl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.8192 | 81.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8285 | 82.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8032 | 80.32% |
| P-glycoprotein inhibitior | - | 0.6047 | 60.47% |
| P-glycoprotein substrate | - | 0.6896 | 68.96% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.6127 | 61.27% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.7926 | 79.26% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | + | 0.5514 | 55.14% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.6341 | 63.41% |
| CYP2C8 inhibition | - | 0.6437 | 64.37% |
| CYP inhibitory promiscuity | - | 0.5673 | 56.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.5596 | 55.96% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | + | 0.5674 | 56.74% |
| Skin irritation | - | 0.8061 | 80.61% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7027 | 70.27% |
| Micronuclear | + | 0.5018 | 50.18% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.6117 | 61.17% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6922 | 69.22% |
| Acute Oral Toxicity (c) | III | 0.4725 | 47.25% |
| Estrogen receptor binding | + | 0.7866 | 78.66% |
| Androgen receptor binding | + | 0.5611 | 56.11% |
| Thyroid receptor binding | + | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | + | 0.7673 | 76.73% |
| Aromatase binding | + | 0.6754 | 67.54% |
| PPAR gamma | + | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.8140 | 81.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.88% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.46% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.86% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.83% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.09% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.94% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.65% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.95% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.68% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.37% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.79% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.69% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73815067 |
| LOTUS | LTS0004175 |
| wikiData | Q105004880 |