General Characteristics
2D structure
NatID 402
Common Name (3aS,6E,10E)-2-Oxo-3-Methylene-4alpha-[[2-(Hydroxymethyl)Acryloyl]Oxy]-5beta-Acetoxy-10-Methyl-2,3,3abeta,4,5,8,9,11aalpha-Octahydrocyclodeca[B]Furan-6-Carboxylic Acid Methyl Ester
Molecular Formula C22H26O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 434.158 g/mol
Other names

 

Representations
Smiles C=C(CO)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/C22H26O9/c1-11-7-6-8-15(22(27)28-5)18(29-14(4)24)19(31-20(25)12(2)10-23)17-13(3)21(26)30-16(17)9-11/h8-9,16-19,23H,2-3,6-7,10H2,1,4-5H3/t16-,17+,18+,19+/m1/s1
Inchi Key ICEIJFRCKGRRDW-XWSJACJDSA-N
3D Structure

 

Calculated Properties
clogP 1.32
TPSA 125.43
HBD 1
HBA 9
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9995 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