General Characteristics
2D structure
NatID 686
Common Name (2E,6E)-9-(furan-3-yl)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid
Molecular Formula C20H28O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 316.204 g/mol
Other names

 

Representations
Smiles CC(C)=CCC/C(=C\CC/C(C)=C/CCc1ccoc1)C(=O)O
Inchi InChI=1S/C20H28O3/c1-16(2)7-4-11-19(20(21)22)12-6-9-17(3)8-5-10-18-13-14-23-15-18/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,21,22)/b17-8+,19-12+
Inchi Key UKHQJOTZHQQZBX-CWNVEXOKSA-N
3D Structure

 

Calculated Properties
clogP 5.70
TPSA 50.44
HBD 1
HBA 2
Rotatable Bonds 10
Aromatic Rings 1
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9507 Laennecia sophiifolia No Very High Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9

 

Bioassay ID NPASS ID Target Activity type Activity