General Characteristics
2D structure
NatID 1304
Common Name NatID_1304
Molecular Formula C20H32O2
Chemical Class Fatty Acyls > Fatty alcohols
Molecular Weight 304.240 g/mol
Other names

 

Representations
Smiles C/C(=C\CO)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@H]1C
Inchi InChI=1S/C20H32O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15,17,21H,6-8,10-11,13H2,1-5H3/b14-9+/t15-,17+,20+/m1/s1
Inchi Key NSPVQWDBJCPQCW-CUBNSGRUSA-N
3D Structure

 

Calculated Properties
clogP 4.68
TPSA 37.30
HBD 1
HBA 2
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9620 Baccharis grisebachii No Very High Feresin, G. E., Tapia, A., Gimenez, A., Ravelo, A. G., Zacchino, S., Sortino, M., & Schmeda-Hirschmann, G. (2003). Constituents of the Argentinian medicinal plant Baccharis grisebachii and their antimicrobial activity. Journal of Ethnopharmacology, 89(1), 73–80. https://doi.org/10.1016/s0378-8741(03)00259-9

 

Bioassay ID NPASS ID Target Activity type Activity