General Characteristics
2D structure
NatID 258
Common Name 2-(4-Methyl-3-Pentenyl)-6-Methyl-9-(3-Furanyl)-2,6-Nonadienoic Acid
Molecular Formula C20H28O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 316.204 g/mol
Other names (2E,6E)-9-(3-Furyl)-6-Methyl-2-(4-Methyl-3-Pentenyl)Nona-2,6-Dienoic Acid

 

Representations
Smiles CC(C)=CCCC(=CCCC(C)=CCCc1ccoc1)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)
Inchi Key UKHQJOTZHQQZBX-UHFFFAOYSA-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
9909 Laennecia sophiifolia No High Simirgiotis, M., Favier, L., Rossomando, P., Tonn, C., Juarez, A., & Giordano, O. (2000). Phytochemical Study Conyza Sophiaefolia. Antiinflammatory Activity. Molecules, 5(12), 605–607. https://doi.org/10.3390/50300605

 

Bioassay ID NPASS ID Target Activity type Activity