[2-[2-(Acetyloxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate
| Internal ID | 6ba3579b-b581-4fba-a78f-3e5465acbf4c |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)COCC1=CC(=C(C=C1)C2(CO2)COC(=O)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC(C)COCC1=CC(=C(C=C1)C2(CO2)COC(=O)C)OC(=O)C(C)C |
| InChI | InChI=1S/C20H28O6/c1-13(2)9-23-10-16-6-7-17(18(8-16)26-19(22)14(3)4)20(12-25-20)11-24-15(5)21/h6-8,13-14H,9-12H2,1-5H3 |
| InChI Key | FBGVFKXABXCDJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-[2-(Acetyloxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-acetyloxymethyloxiran-2-yl-5-2-methylpropoxymethylphenyl-2-methylpropanoate.jpg "2D Structure of [2-[2-(Acetyloxymethyl)oxiran-2-yl]-5-(2-methylpropoxymethyl)phenyl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.6299 | 62.99% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9164 | 91.64% |
| OATP1B3 inhibitior | + | 0.9140 | 91.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8409 | 84.09% |
| P-glycoprotein inhibitior | - | 0.5821 | 58.21% |
| P-glycoprotein substrate | + | 0.5402 | 54.02% |
| CYP3A4 substrate | + | 0.5941 | 59.41% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.5715 | 57.15% |
| CYP2C9 inhibition | - | 0.6715 | 67.15% |
| CYP2C19 inhibition | - | 0.5613 | 56.13% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.6936 | 69.36% |
| CYP2C8 inhibition | + | 0.4470 | 44.70% |
| CYP inhibitory promiscuity | - | 0.8327 | 83.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.7934 | 79.34% |
| Skin irritation | - | 0.8513 | 85.13% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6938 | 69.38% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.5760 | 57.60% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5181 | 51.81% |
| Acute Oral Toxicity (c) | III | 0.5218 | 52.18% |
| Estrogen receptor binding | + | 0.7549 | 75.49% |
| Androgen receptor binding | + | 0.8427 | 84.27% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.6596 | 65.96% |
| Aromatase binding | + | 0.7162 | 71.62% |
| PPAR gamma | + | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.6779 | 67.79% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5604 | 56.04% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 98.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.93% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.23% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.40% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.25% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.09% | 98.75% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.56% | 91.65% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.55% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.37% | 96.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.14% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.06% | 91.19% |
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 | 162852327 |
| LOTUS | LTS0174604 |
| wikiData | Q104992624 |