General Characteristics
2D structure
NatID 1104
Common Name NatID_1104
Molecular Formula C20H26O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 346.178 g/mol
Other names

 

Representations
Smiles CC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O
Inchi InChI=1S/C20H26O5/c1-15(2)6-3-8-17(19(21)22)10-5-11-18(20(23)24)9-4-7-16-12-13-25-14-16/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,21,22)(H,23,24)/b17-10+,18-9+
Inchi Key QZDPUYWKZQBXTJ-SCNFBCNRSA-N
3D Structure

 

Calculated Properties
clogP 4.76
TPSA 87.74
HBD 2
HBA 3
Rotatable Bonds 11
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9263 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