methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate
| Internal ID | 674fb52d-58b8-4114-b8ce-645d058ee48d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(C5C(O5)C=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C |
| SMILES (Isomeric) | C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@@H]4[C@@](O4)([C@H]5[C@H](O5)/C=C(\[C@H]2OC(=O)C)/C(=O)OC)C)OC(=O)C3=C |
| InChI | InChI=1S/C23H26O11/c1-8-13-15(32-21(27)22(4)9(2)33-22)14(29-10(3)24)11(20(26)28-6)7-12-17(30-12)23(5)18(34-23)16(13)31-19(8)25/h7,9,12-18H,1H2,2-6H3/b11-7+/t9-,12+,13+,14+,15-,16-,17+,18+,22-,23-/m0/s1 |
| InChI Key | LWXYJECUUUSHEJ-DFTQVZJSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O11 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cdf04a00-86f0-11ee-929d-e774327d9458.jpg "2D Structure of methyl (1S,2R,4R,5R,7R,8E,10R,11S,12R)-10-acetyloxy-11-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-13-methylidene-14-oxo-3,6,15-trioxatetracyclo[10.3.0.02,4.05,7]pentadec-8-ene-9-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 | 96.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.65% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.18% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.89% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.12% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.13% | 94.42% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.31% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.26% | 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.
| Melampodium leucanthum |
| PubChem | 122178695 |
| LOTUS | LTS0071240 |
| wikiData | Q105158642 |