General Characteristics
2D structure
NatID 563
Common Name NatID_563
Molecular Formula C20H30O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 302.225 g/mol
Other names

 

Representations
Smiles CC(C)=CCC/C(=C\CC/C(C)=C/CCc1ccoc1)CO
Inchi InChI=1S/C20H30O2/c1-17(2)7-4-10-19(15-21)11-5-8-18(3)9-6-12-20-13-14-22-16-20/h7,9,11,13-14,16,21H,4-6,8,10,12,15H2,1-3H3/b18-9+,19-11+
Inchi Key HDHSXCHFFHUYFI-ZYCAGONGSA-N
3D Structure

 

Calculated Properties
clogP 5.60
TPSA 33.37
HBD 1
HBA 2
Rotatable Bonds 10
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9513 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