General Characteristics
2D structure
NatID 1105
Common Name NatID_1105
Molecular Formula C22H30O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 374.209 g/mol
Other names

 

Representations
Smiles COC(=O)/C(=C/CC/C(=C\CCc1ccoc1)C(=O)OC)CCC=C(C)C
Inchi InChI=1S/C22H30O5/c1-17(2)8-5-10-19(21(23)25-3)12-7-13-20(22(24)26-4)11-6-9-18-14-15-27-16-18/h8,11-12,14-16H,5-7,9-10,13H2,1-4H3/b19-12+,20-11+
Inchi Key RHYBSUZKHZEFTF-PFTXGBMHSA-N
3D Structure

 

Calculated Properties
clogP 4.94
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 11
Aromatic Rings 1
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9264 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