General Characteristics
2D structure
NatID 1108
Common Name NatID_1108
Molecular Formula C20H26O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 314.188 g/mol
Other names

 

Representations
Smiles CC(C)=CCC/C(C=O)=C\CC/C(C=O)=C\CCc1ccoc1
Inchi InChI=1S/C20H26O3/c1-17(2)6-3-7-18(14-21)8-4-9-19(15-22)10-5-11-20-12-13-23-16-20/h6,8,10,12-16H,3-5,7,9,11H2,1-2H3/b18-8+,19-10+
Inchi Key MNERVLYTMHYZKA-FUJNXNNZSA-N
3D Structure

 

Calculated Properties
clogP 4.99
TPSA 47.28
HBD 0
HBA 3
Rotatable Bonds 11
Aromatic Rings 1
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9267 Baccharis megapotamica var. weirii No Very High Saad, J. R., Pestchanker, M. J., & Giordano, O. S. (1987). Furanediterpenes from Baccharis thymifolia. Phytochemistry, 26(11), 3033–3035. https://doi.org/10.1016/s0031-9422(00)84587-2

 

Bioassay ID NPASS ID Target Activity type Activity