General Characteristics
| NatID | 1154 |
| Common Name | NatID_1154 |
| Molecular Formula | C20H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 378.168 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C/C(CO)=C\C[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@H]12 |
| Inchi | InChI=1S/C20H26O7/c1-11(2)6-18(23)25-10-20-16(22)8-14-12(3)19(24)26-15(14)7-13(9-21)4-5-17(20)27-20/h4,6,14-17,21-22H,3,5,7-10H2,1-2H3/b13-4+/t14-,15+,16-,17+,20-/m1/s1 |
| Inchi Key | TXEWHWXQOYTVAZ-NXCBVYSJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.19 |
| TPSA | 105.59 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9351 | 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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