General Characteristics
| NatID | 950 |
| Common Name | NatID_950 |
| Molecular Formula | C21H28O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 376.189 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@H]3O[C@](OC)(C=C3C)C[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 |
| Inchi | InChI=1S/C21H28O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10-11,15-18H,5,8-9H2,1-4,6H3/b12-7-/t11-,15+,16-,17+,18+,21+/m1/s1 |
| Inchi Key | HSUUFYRWOHLUQZ-KBMYWMTOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.08 |
| TPSA | 71.06 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9027 | Vernonanthura lipeoensis | No | Very High | Pollora, G. C., Bardón, A., Catálan, C. A. N., Gedris, T. E., & Herz, W. (2003). Elephantopus-type sesquiterpene lactones from a Vernonanthura species, Vernonanthura nebularum. Biochemical Systematics and Ecology, 31(4), 397–405. https://doi.org/10.1016/s0305-1978(02)00167-9 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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