methyl (7E)-10-acetyloxy-9-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
| Internal ID | 5ec50bff-663d-4421-a762-4af024984959 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (7E)-10-acetyloxy-9-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2C(C3C(C4C(O4)(CCC=C2C(=O)OC)C)OC(=O)C3=C)OC(=O)C |
| SMILES (Isomeric) | CC1C(O1)(C)C(=O)OC/2C(C3C(C4C(O4)(CC/C=C2/C(=O)OC)C)OC(=O)C3=C)OC(=O)C |
| InChI | InChI=1S/C23H28O10/c1-10-14-16(29-12(3)24)15(31-21(27)23(5)11(2)32-23)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+ |
| InChI Key | MIMFOZBXDAOGQN-MDWZMJQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O10 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of methyl (7E)-10-acetyloxy-9-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2731ccc0-8719-11ee-b7fe-b7df95e127c9.jpg "2D Structure of methyl (7E)-10-acetyloxy-9-(2,3-dimethyloxirane-2-carbonyl)oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.27% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.92% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.42% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.17% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.02% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.09% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.29% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.21% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.64% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.80% | 97.28% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.49% | 92.50% |
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.
| Smallanthus macvaughii |
| PubChem | 101324864 |
| LOTUS | LTS0088537 |
| wikiData | Q105165080 |