General Characteristics
2D structure
NatID 420
Common Name Methyl 6-Oxogrindelic acid
Molecular Formula C21H32O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 348.230 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC(=O)[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C21H32O4/c1-14-12-15(22)17-18(2,3)8-7-9-20(17,5)21(14)11-10-19(4,25-21)13-16(23)24-6/h12,17H,7-11,13H2,1-6H3/t17-,19-,20-,21+/m0/s1
Inchi Key KUBAOQBRCXDAHO-ZIBCJSCZSA-N
3D Structure

 

Calculated Properties
clogP 4.22
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9827 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