General Characteristics
2D structure
NatID 562
Common Name NatID_562
Molecular Formula C21H30O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 330.219 g/mol
Other names

 

Representations
Smiles COC(=O)/C(=C/CC/C(C)=C/CCc1ccoc1)CCC=C(C)C
Inchi InChI=1S/C21H30O3/c1-17(2)8-5-12-20(21(22)23-4)13-7-10-18(3)9-6-11-19-14-15-24-16-19/h8-9,13-16H,5-7,10-12H2,1-4H3/b18-9+,20-13+
Inchi Key VXAPUYRRCZPZDB-SEJKWVFYSA-N
3D Structure

 

Calculated Properties
clogP 5.78
TPSA 39.44
HBD 0
HBA 3
Rotatable Bonds 10
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9512 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