General Characteristics
| NatID | 1403 |
| Common Name | NatID_1403 |
| Molecular Formula | C23H28O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 448.173 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)/C(C)=C/CO)[C@H]12 |
| Inchi | InChI=1S/C23H28O9/c1-12-7-6-8-16(23(28)29-5)19(30-15(4)25)20(32-21(26)13(2)9-10-24)18-14(3)22(27)31-17(18)11-12/h8-9,11,17-20,24H,3,6-7,10H2,1-2,4-5H3/b12-11-,13-9+,16-8+/t17-,18-,19+,20+/m1/s1 |
| Inchi Key | WXMIYQKHLZHWAN-RIFMBZNRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.71 |
| TPSA | 125.43 |
| HBD | 1 |
| HBA | 9 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9996 | 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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