General Characteristics
2D structure
NatID 1259
Common Name NatID_1259
Molecular Formula C20H24O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 328.167 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12
Inchi InChI=1S/C20H24O4/c1-6-10(2)19(21)23-16-7-11(3)14-9-15(14)12(4)8-17-18(16)13(5)20(22)24-17/h6,8,14-18H,3,5,7,9H2,1-2,4H3/b10-6+,12-8-/t14-,15+,16-,17-,18-/m1/s1
Inchi Key QKDQJZOOQLFUKX-OJHKDIARSA-N
3D Structure

 

Calculated Properties
clogP 3.50
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9549 Disynaphia multicrenulata No Very High de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2

 

Bioassay ID NPASS ID Target Activity type Activity