General Characteristics
2D structure
NatID 1266
Common Name NatID_1266
Molecular Formula C20H24O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 344.162 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
Inchi InChI=1S/C20H24O5/c1-5-13(3)19(22)24-17-10-15(11-21)8-6-7-12(2)9-16-18(17)14(4)20(23)25-16/h5,8-9,11,16-18H,4,6-7,10H2,1-3H3/b12-9-,13-5+,15-8+/t16-,17-,18+/m1/s1
Inchi Key LLFFQXOEXCHHKX-LDSNZSSISA-N
3D Structure

 

Calculated Properties
clogP 3.22
TPSA 69.67
HBD 0
HBA 5
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9556 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