General Characteristics
2D structure
NatID 451
Common Name (5R*,6R*,7R*,8R*,11R*)-8-Hydroxyelema-1,3-dien-6,12-olide
Molecular Formula C15H22O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 250.157 g/mol
Other names

 

Representations
Smiles C=C[C@]1(C)C[C@@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]1C(=C)C
Inchi InChI=1S/C15H22O3/c1-6-15(5)7-10(16)11-9(4)14(17)18-13(11)12(15)8(2)3/h6,9-13,16H,1-2,7H2,3-5H3/t9-,10-,11-,12-,13+,15-/m1/s1
Inchi Key SHOVXNQCIIOQBN-SAAVVOQKSA-N
3D Structure

 

Calculated Properties
clogP 2.31
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9533 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