General Characteristics
2D structure
NatID 1007
Common Name NatID_1007
Molecular Formula C20H28O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 332.199 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
Inchi InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20-/m1/s1
Inchi Key FEOFLRVZBOQGQA-LONLNUGOSA-N
3D Structure

 

Calculated Properties
clogP 4.11
TPSA 63.60
HBD 1
HBA 3
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9107 Baccharis sagittalis No Very High Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5

 

Bioassay ID NPASS ID Target Activity type Activity