General Characteristics
2D structure
NatID 419
Common Name 6-Oxogrindelic Acid
Molecular Formula C20H30O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 334.214 g/mol
Other names

 

Representations
Smiles CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
Inchi InChI=1S/C20H30O4/c1-13-11-14(21)16-17(2,3)7-6-8-19(16,5)20(13)10-9-18(4,24-20)12-15(22)23/h11,16H,6-10,12H2,1-5H3,(H,22,23)/t16-,18-,19-,20+/m0/s1
Inchi Key JVIYPGBZCHMRSE-FRYIKTPZSA-N
3D Structure

 

Calculated Properties
clogP 4.13
TPSA 63.60
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9821 Grindelia chiloensis No High de los A. Mesurado, M., Arias Cassará, M. L., Misico, R., Bardón, A., Ybarra, M. I., & Cartagena, E. (2017). A New Depigmenting-Antifungal Methylated Grindelane from Grindelia chiloensis. Chemistry & Biodiversity, 14(5), e1600426. Portico. https://doi.org/10.1002/cbdv.201600426

 

Bioassay ID NPASS ID Target Activity type Activity