General Characteristics
| NatID | 440 |
| Common Name | (2S∗,5S∗,6S∗,7R∗,8S∗,10R∗)-2-Methoxy-2,5-epoxy-8-methacryloxygermacra3Z,11(13)-dien-6,12-olide |
| Molecular Formula | C20H26O6 |
| Chemical Class | Organooxygen compounds > Ethers |
| Molecular Weight | 362.173 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@H](C)C[C@@]2(OC)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12 |
| Inchi | InChI=1S/C20H26O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h9,11,14-17H,1,5,7-8H2,2-4,6H3/t11-,14+,15-,16+,17+,20+/m1/s1 |
| Inchi Key | CGSNEGIPYWDJJL-UHWVYGMRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.69 |
| TPSA | 71.06 |
| HBD | 0 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9025 | 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 |
|---|---|---|---|---|
| Loading... | ||||