General Characteristics
2D structure
NatID 1255
Common Name NatID_1255
Molecular Formula C20H22O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 342.147 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](OC(=O)c2ccoc2)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C
Inchi InChI=1S/C20H22O5/c1-10-6-16-18(12(3)19(21)24-16)17(7-11(2)15-8-14(10)15)25-20(22)13-4-5-23-9-13/h4-6,9,12,14-18H,2,7-8H2,1,3H3/b10-6-/t12-,14+,15-,16-,17-,18+/m1/s1
Inchi Key GLFUKHJNJHUOBR-VONZGWEUSA-N
3D Structure

 

Calculated Properties
clogP 3.53
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9545 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