General Characteristics
| NatID | 952 |
| Common Name | NatID_952 |
| Molecular Formula | C20H26O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 362.173 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@H]3O[C@](O)(C=C3C)C[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 |
| Inchi | InChI=1S/C20H26O6/c1-6-11(3)18(21)24-14-7-10(2)8-20(23)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h6,9-10,14-17,23H,5,7-8H2,1-4H3/b11-6-/t10-,14+,15-,16+,17+,20+/m1/s1 |
| Inchi Key | APAGAPSSCPWRAW-XQNDKYASSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.43 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9029 | 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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