General Characteristics
| NatID | 1155 |
| Common Name | NatID_1155 |
| Molecular Formula | C22H30O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 422.194 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C[C@@H]3O[C@]3(COC(=O)CC(C)C)[C@H](O)C[C@H]12 |
| Inchi | InChI=1S/C22H30O8/c1-12(2)7-20(25)28-11-22-18(24)9-16-13(3)21(26)29-17(16)8-15(10-27-14(4)23)5-6-19(22)30-22/h5,12,16-19,24H,3,6-11H2,1-2,4H3/b15-5+/t16-,17+,18-,19+,22-/m1/s1 |
| Inchi Key | ALKJEOWDCFQCTJ-DGRDYZOHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.85 |
| TPSA | 111.66 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9352 | 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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