General Characteristics
2D structure
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