[3-(2-Methylpropanoyloxy)-4-[2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl]methyl 2-methylpropanoate
| Internal ID | d3864177-2f34-4ac0-9049-1824fd0cd564 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [3-(2-methylpropanoyloxy)-4-[2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1=CC(=C(C=C1)C2(CO2)COC(=O)C(C)C)OC(=O)C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)OCC1=CC(=C(C=C1)C2(CO2)COC(=O)C(C)C)OC(=O)C(C)C |
| InChI | InChI=1S/C22H30O7/c1-13(2)19(23)26-10-16-7-8-17(18(9-16)29-21(25)15(5)6)22(12-28-22)11-27-20(24)14(3)4/h7-9,13-15H,10-12H2,1-6H3 |
| InChI Key | MWEOLCSYOQATJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [3-(2-Methylpropanoyloxy)-4-[2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3e590730-863e-11ee-bd6b-a54bac32e5dc.jpg "2D Structure of [3-(2-Methylpropanoyloxy)-4-[2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl]methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.70% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.33% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.12% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.71% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.57% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.38% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.25% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| Pallenis hierochuntica |
| PubChem | 162855729 |
| LOTUS | LTS0099173 |
| wikiData | Q105173534 |