General Characteristics
| NatID | 405 |
| Common Name | Undefined (compound 8) |
| Molecular Formula | C16H20O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 308.126 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](O)[C@@H](O)[C@@H]12 |
| Inchi | InChI=1S/C16H20O6/c1-8-5-4-6-10(16(20)21-3)13(17)14(18)12-9(2)15(19)22-11(12)7-8/h6-7,11-14,17-18H,2,4-5H2,1,3H3/t11-,12+,13+,14+/m1/s1 |
| Inchi Key | LZEXZCOZZNJRBO-RFGFWPKPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.65 |
| TPSA | 93.06 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10000 | 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 |
|---|---|---|---|---|
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