General Characteristics
| NatID | 438 |
| Common Name | (2S∗,5S∗,6S∗,7R∗,8S∗,10R∗)-2-Hydroxy-2,5-epoxy-8-methacryloxygermacra-3Z,11(13)-dien-6,12-olide |
| Molecular Formula | C19H24O6 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 348.157 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@H](C)C[C@@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12 |
| Inchi | InChI=1S/C19H24O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h8,10,13-16,22H,1,5-7H2,2-4H3/t10-,13+,14-,15+,16+,19+/m1/s1 |
| Inchi Key | RVJOETCQOOQGPR-FNPIUROLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.04 |
| TPSA | 82.06 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9024 | 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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