General Characteristics
2D structure
NatID 1248
Common Name NatID_1248
Molecular Formula C20H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 378.168 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
Inchi InChI=1S/C20H26O7/c1-10-4-5-14(23)20(3)8-13(26-19(25)12(9-22)6-7-21)15-11(2)18(24)27-17(15)16(10)20/h4,6,13-17,21-23H,2,5,7-9H2,1,3H3/b12-6+/t13-,14-,15-,16-,17+,20+/m1/s1
Inchi Key GWJXGILYDSNHLU-WJVSDBCXSA-N
3D Structure

 

Calculated Properties
clogP 0.64
TPSA 113.29
HBD 3
HBA 7
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9538 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