General Characteristics
2D structure
NatID 496
Common Name NatID_496
Molecular Formula C20H26O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 330.183 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC/C(CO)=C(C(=O)O)/C=C\C=C\[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O4/c1-15-6-7-17(13-21)18(19(22)23)5-3-4-10-20(15,2)11-8-16-9-12-24-14-16/h3-5,9-10,12,14-15,21H,6-8,11,13H2,1-2H3,(H,22,23)/b5-3-,10-4+,18-17+/t15-,20+/m1/s1
Inchi Key OAVQHRGBOOQJDE-HRSSJYNXSA-N
3D Structure

 

Calculated Properties
clogP 4.13
TPSA 70.67
HBD 2
HBA 3
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9257 Baccharis flabellata No Very High Saad, J. R., Davicino, J. G., & Giordano, O. S. (1988). A diterpene and flavonoids of Baccharis flabellata. Phytochemistry, 27(6), 1884–1887. https://doi.org/10.1016/0031-9422(88)80471-0

 

Bioassay ID NPASS ID Target Activity type Activity