General Characteristics
2D structure
NatID 1109
Common Name NatID_1109
Molecular Formula C24H34O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 402.241 g/mol
Other names

 

Representations
Smiles CC(=O)OC/C(=C/CC/C(=C\CCc1ccoc1)COC(C)=O)CCC=C(C)C
Inchi InChI=1S/C24H34O5/c1-19(2)8-5-9-22(17-28-20(3)25)10-6-11-23(18-29-21(4)26)12-7-13-24-14-15-27-16-24/h8,10,12,14-16H,5-7,9,11,13,17-18H2,1-4H3/b22-10+,23-12+
Inchi Key XCZXQKVUBIVXLH-NJZYOKEHSA-N
3D Structure

 

Calculated Properties
clogP 5.72
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 13
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9268 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