General Characteristics
2D structure
NatID 1264
Common Name NatID_1264
Molecular Formula C20H28O8
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 396.178 g/mol
Other names

 

Representations
Smiles C=C(C(=O)O)[C@@H]1[C@H](OC(=O)/C(=C/CO)CO)C[C@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O
Inchi InChI=1S/C20H28O8/c1-10-4-5-14(23)20(3)8-13(28-19(27)12(9-22)6-7-21)15(11(2)18(25)26)17(24)16(10)20/h6,13-17,21-24H,1-2,4-5,7-9H2,3H3,(H,25,26)/b12-6+/t13-,14-,15-,16-,17+,20+/m1/s1
Inchi Key GKEWHMLVHHLURM-WJVSDBCXSA-N
3D Structure

 

Calculated Properties
clogP 0.16
TPSA 144.52
HBD 5
HBA 7
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9554 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