General Characteristics
| NatID | 1152 |
| Common Name | NatID_1152 |
| Molecular Formula | C22H28O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 404.184 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C/C=C(/COC(=O)C=C(C)C)[C@H](O)C[C@H]12 |
| Inchi | InChI=1S/C22H28O7/c1-13(2)8-21(25)28-12-17-7-5-6-16(11-27-15(4)23)9-20-18(10-19(17)24)14(3)22(26)29-20/h6-8,18-20,24H,3,5,9-12H2,1-2,4H3/b16-6+,17-7-/t18-,19-,20+/m1/s1 |
| Inchi Key | INQXSYVVRWDKAH-PYTMWKHTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.55 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9349 | 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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