General Characteristics
2D structure
NatID 1263
Common Name NatID_1263
Molecular Formula C20H20O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 372.121 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H]1OC(=O)C1=C1C=C[C@](C)(O)[C@@H]12
Inchi InChI=1S/C20H20O7/c1-5-8(2)17(21)26-15-11-9(3)18(22)25-14(11)13-10(6-7-20(13,4)24)12-16(15)27-19(12)23/h5-7,11,13-16,24H,3H2,1-2,4H3/b8-5+/t11-,13-,14-,15-,16+,20-/m0/s1
Inchi Key NSRYHZRTEZKUPE-HZHCAYKVSA-N
3D Structure

 

Calculated Properties
clogP 1.13
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9553 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