General Characteristics
| NatID | 404 |
| Common Name | Undefined (compound 7) |
| Molecular Formula | C21H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 390.168 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](OC(=O)C(C)=CC)[C@@H]12 |
| Inchi | InChI=1S/C21H26O7/c1-6-12(3)19(23)28-18-16-13(4)20(24)27-15(16)10-11(2)8-7-9-14(17(18)22)21(25)26-5/h6,9-10,15-18,22H,4,7-8H2,1-3,5H3/t15-,16+,17+,18+/m1/s1 |
| Inchi Key | GPNBBLNJDPYZAB-OWSLCNJRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.16 |
| TPSA | 99.13 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9999 | 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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