[(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
| Internal ID | ad0bc28e-73cf-4965-9ab8-3b73034415b8 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C2(CO2)COC(=O)C(C)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)[C@@]2(CO2)COC(=O)C(C)C)OC(=O)C(C)C |
| InChI | InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3/t18-/m0/s1 |
| InChI Key | OLARKEMZPWGFJU-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/2r-2-4-methyl-2-2-methylpropanoyloxyphenyloxiran-2-ylmethyl-2-methylpropanoate.jpg "2D Structure of [(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | + | 0.7600 | 76.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8860 | 88.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7962 | 79.62% |
| P-glycoprotein inhibitior | - | 0.7438 | 74.38% |
| P-glycoprotein substrate | - | 0.7737 | 77.37% |
| CYP3A4 substrate | - | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.6575 | 65.75% |
| CYP2C9 inhibition | - | 0.5156 | 51.56% |
| CYP2C19 inhibition | + | 0.6407 | 64.07% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.6533 | 65.33% |
| CYP2C8 inhibition | - | 0.7562 | 75.62% |
| CYP inhibitory promiscuity | - | 0.6060 | 60.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.4914 | 49.14% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.8055 | 80.55% |
| Skin irritation | - | 0.8727 | 87.27% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5620 | 56.20% |
| Micronuclear | - | 0.6441 | 64.41% |
| Hepatotoxicity | - | 0.5205 | 52.05% |
| skin sensitisation | - | 0.5440 | 54.40% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5826 | 58.26% |
| Acute Oral Toxicity (c) | III | 0.5316 | 53.16% |
| Estrogen receptor binding | + | 0.7783 | 77.83% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.6008 | 60.08% |
| Aromatase binding | + | 0.6392 | 63.92% |
| PPAR gamma | - | 0.5573 | 55.73% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.69% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.84% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.75% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.24% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.21% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.50% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.36% | 96.95% |
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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| PubChem | 25837754 |
| NPASS | NPC253208 |
| LOTUS | LTS0171098 |
| wikiData | Q105193873 |