methyl (1R,2E,4S,6R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
| Internal ID | eeea6ea8-5905-4e5d-811c-c496835e03e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (1R,2E,4S,6R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate |
| SMILES (Canonical) | CC1=CC2C(C(C(C(=CC3C1O3)C(=O)OC)OC(=O)C)OC(=O)C(C)(C(C)OC(=O)C)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@H]([C@@H]([C@H](/C(=C\[C@@H]3[C@H]1O3)/C(=O)OC)OC(=O)C)OC(=O)[C@](C)([C@H](C)OC(=O)C)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C25H30O12/c1-10-8-16-18(11(2)22(28)36-16)21(37-24(30)25(6,31)12(3)33-13(4)26)20(34-14(5)27)15(23(29)32-7)9-17-19(10)35-17/h8-9,12,16-21,31H,2H2,1,3-7H3/b10-8+,15-9+/t12-,16+,17+,18+,19-,20-,21-,25-/m0/s1 |
| InChI Key | MMVDOOAKJHDAMB-NYFLBINHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O12 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e88acf40-8570-11ee-b9f8-77ce4e2e0d21.jpg "2D Structure of methyl (1R,2E,4S,6R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.65% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.04% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.73% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.41% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.81% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.65% | 93.03% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.62% | 81.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.61% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.92% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.24% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.49% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.36% | 96.09% |
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 americanum |
| PubChem | 162971759 |
| LOTUS | LTS0128072 |
| wikiData | Q105168102 |