General Characteristics
| NatID | 1153 |
| Common Name | NatID_1153 |
| Molecular Formula | C20H24O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 360.157 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C/C(C=O)=C\CC[C@]3(COC(=O)C=C(C)C)O[C@@H]3C[C@H]12 |
| Inchi | InChI=1S/C20H24O6/c1-12(2)7-18(22)24-11-20-6-4-5-14(10-21)8-16-15(9-17(20)26-20)13(3)19(23)25-16/h5,7,10,15-17H,3-4,6,8-9,11H2,1-2H3/b14-5+/t15-,16+,17-,20-/m1/s1 |
| Inchi Key | HGCYKZMJUGVUQS-HLIGTUJASA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.43 |
| TPSA | 82.20 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9350 | Mikania thapsoides | No | Very High | Catalán, C. A. N., del R. Cuenca, M., Hernández, L. R., & Joseph-Nathan, P. (2003). cis,cis-Germacranolides and Melampolides from Mikania thapsoides. Journal of Natural Products, 66(7), 949–953. https://doi.org/10.1021/np030055p |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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