General Characteristics
2D structure
NatID 1247
Common Name NatID_1247
Molecular Formula C20H24O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 360.157 g/mol
Other names

 

Representations
Smiles C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12
Inchi InChI=1S/C20H24O6/c1-10-6-16-18(12(3)19(23)25-16)17(7-11(2)15-8-14(10)15)26-20(24)13(9-22)4-5-21/h4,6,14-18,21-22H,2-3,5,7-9H2,1H3/b10-6-,13-4+/t14-,15+,16+,17+,18-/m0/s1
Inchi Key RDTCGLIOAVLUHK-JLPGVDNTSA-N
3D Structure

 

Calculated Properties
clogP 1.45
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9537 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