General Characteristics
| NatID | 1021 |
| Common Name | NatID_1021 |
| Molecular Formula | C22H30O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 422.194 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)C[C@H]1O)[C@H](C)[C@H]2O |
| Inchi | InChI=1S/C22H30O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h7,11,13-19,24-25H,3,8H2,1-2,4-6H3/b9-7-/t11-,13-,14+,15+,16+,17+,18+,19+,22+/m0/s1 |
| Inchi Key | JGSQTFQFOCGEHF-GKSZCFFYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.29 |
| TPSA | 119.36 |
| HBD | 2 |
| HBA | 8 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9133 | Vernonanthura montevidensis | No | Very High | Giordano, O. S., Guerreiro, E., Pestchanker, M. J., Guzman, J., Pastor, D., & Guardia, T. (1990). The Gastric Cytoprotective Effect of Several Sesquiterpene Lactones. Journal of Natural Products, 53(4), 803–809. https://doi.org/10.1021/np50070a004 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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