General Characteristics
2D structure
NatID 1408
Common Name NatID_1408
Molecular Formula C20H30O4
Chemical Class Prenol lipids > Retinoids
Molecular Weight 334.214 g/mol
Other names

 

Representations
Smiles CC1=CCC2C(C)(CCC[C@@]2(C)C(=O)O)C1CC/C(C)=C\C(=O)O
Inchi InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h7,12,15-16H,5-6,8-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12-/t15?,16?,19?,20-/m1/s1
Inchi Key UVDGMDXWVQHKDO-LKLYEADKSA-N
3D Structure

 

Calculated Properties
clogP 4.66
TPSA 74.60
HBD 2
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10031 Baccharis tucumanensis No High Tonn, C. E., Rossomando, P. C., & Giordano, O. S. (1982). Batudioic acid and flavonoids from Baccharis tucumanensis. Phytochemistry, 21(10), 2599–2600. https://doi.org/10.1016/0031-9422(82)85268-0

 

Bioassay ID NPASS ID Target Activity type Activity