General Characteristics
| NatID | 951 |
| Common Name | NatID_951 |
| Molecular Formula | C25H36O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 432.251 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@H](C)C[C@H](OC(C)(C)C(=C)C)/C=C(/C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 |
| Inchi | InChI=1S/C25H36O6/c1-13(2)23(27)29-19-11-15(5)10-18(31-25(8,9)14(3)4)12-16(6)21(26)22-20(19)17(7)24(28)30-22/h12,15,18-22,26H,1,3,7,10-11H2,2,4-6,8-9H3/b16-12-/t15-,18+,19+,20-,21+,22+/m1/s1 |
| Inchi Key | OWUNUJFLFCRQGY-OGXKVTETSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.05 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9028 | 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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