General Characteristics
| NatID | 949 |
| Common Name | NatID_949 |
| Molecular Formula | C26H38O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 446.267 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@@H](O)/C(C)=C\[C@@H](OC(C)(C)C(=C)C)C[C@@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 |
| Inchi | InChI=1S/C26H38O6/c1-10-16(5)24(28)30-20-12-15(4)11-19(32-26(8,9)14(2)3)13-17(6)22(27)23-21(20)18(7)25(29)31-23/h10,13,15,19-23,27H,2,7,11-12H2,1,3-6,8-9H3/b16-10-,17-13-/t15-,19+,20+,21-,22+,23+/m1/s1 |
| Inchi Key | AMHPTXTUWCEFQO-QWZUQLLQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.44 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9026 | 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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