General Characteristics
| NatID | 400 |
| Common Name | Undefined (compound 2) |
| Molecular Formula | C22H28O10 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 452.168 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C(C)(O)CO)C12 |
| Inchi | InChI=1S/C22H28O10/c1-11-7-6-8-14(20(26)29-5)17(30-13(3)24)18(32-21(27)22(4,28)10-23)16-12(2)19(25)31-15(16)9-11/h8-9,15-18,23,28H,2,6-7,10H2,1,3-5H3 |
| Inchi Key | SYHYRAPXFAFMOF-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.51 |
| TPSA | 145.66 |
| HBD | 2 |
| HBA | 10 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9997 | 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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