General Characteristics
2D structure
NatID 1111
Common Name NatID_1111
Molecular Formula C22H28O7
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 404.184 g/mol
Other names

 

Representations
Smiles CC(=O)OC/C(C)=C\CC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O
Inchi InChI=1S/C22H28O7/c1-16(14-29-17(2)23)6-3-8-19(21(24)25)10-5-11-20(22(26)27)9-4-7-18-12-13-28-15-18/h6,9-10,12-13,15H,3-5,7-8,11,14H2,1-2H3,(H,24,25)(H,26,27)/b16-6-,19-10+,20-9+
Inchi Key HZACVSICXUMUFW-PNRYRWEJSA-N
3D Structure

 

Calculated Properties
clogP 4.30
TPSA 114.04
HBD 2
HBA 5
Rotatable Bonds 13
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9270 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