General Characteristics
| NatID | 401 |
| Common Name | Undefined (compound 3) |
| Molecular Formula | C22H26O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 418.163 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@@H]1[C@@H](OC(C)=O)C(C(=O)OC)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@H]12 |
| Inchi | InChI=1S/C22H26O8/c1-11(2)20(24)30-19-17-13(4)21(25)29-16(17)10-12(3)8-7-9-15(22(26)27-6)18(19)28-14(5)23/h9-10,16-19H,1,4,7-8H2,2-3,5-6H3/t16-,17+,18+,19+/m1/s1 |
| Inchi Key | XBBLLENRTSUTSP-XWSJACJDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.34 |
| TPSA | 105.20 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9998 | Enydra fluctuans | No | High | Bardón, A., Cardona, L., Cartagena, E., Catalán, C. A. N., & Pedro, J. R. (2001). Melampolides from Enydra anagallis. Phytochemistry, 57(1), 125–130. https://doi.org/10.1016/s0031-9422(00)00500-8 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||