General Characteristics
2D structure
NatID 1251
Common Name NatID_1251
Molecular Formula C20H24O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 376.152 g/mol
Other names

 

Representations
Smiles C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)C3=CC(O)OC3)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
Inchi InChI=1S/C20H24O7/c1-9-4-5-13(21)20(3)7-12(26-19(24)11-6-14(22)25-8-11)15-10(2)18(23)27-17(15)16(9)20/h6,12-17,21-22H,1-2,4-5,7-8H2,3H3/t12-,13-,14?,15-,16-,17+,20+/m1/s1
Inchi Key ILVSKWHMMYOGQO-IWJZJBDRSA-N
3D Structure

 

Calculated Properties
clogP 1.01
TPSA 102.29
HBD 2
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
9541 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