methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
| Internal ID | dce02591-8783-4e61-a853-d0acf025fa39 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2C(C=C(CC(C=C(C1OC(=O)C)C(=O)OC)O)CO)OC(=O)C2=C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\C[C@@H](/C=C(\[C@H]1OC(=O)C)/C(=O)OC)O)/CO)OC(=O)C2=C |
| InChI | InChI=1S/C22H28O10/c1-10(2)20(26)32-19-17-11(3)21(27)31-16(17)7-13(9-23)6-14(25)8-15(22(28)29-5)18(19)30-12(4)24/h7-8,10,14,16-19,23,25H,3,6,9H2,1-2,4-5H3/b13-7+,15-8+/t14-,16+,17-,18+,19-/m0/s1 |
| InChI Key | ITNBCDHJIVJLJO-OQESSQTCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O10 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.20 |
| BDBM50433427 |
![2D Structure of methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/99d96300-23aa-11ee-9882-cba2236f9c3a.jpg "2D Structure of methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.41% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.88% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.72% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.52% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.89% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.55% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
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.
| Melampodium leucanthum |
| PubChem | 73354912 |
| NPASS | NPC471142 |
| ChEMBL | CHEMBL2380781 |