General Characteristics
2D structure
NatID 425
Common Name 4α-Carboxygrindelic Acid
Molecular Formula C20H30O5
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 350.209 g/mol
Other names

 

Representations
Smiles CC1=CC[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@]12CC[C@@](C)(CC(=O)O)O2
Inchi InChI=1S/C20H30O5/c1-13-6-7-14-18(3,16(23)24)8-5-9-19(14,4)20(13)11-10-17(2,25-20)12-15(21)22/h6,14H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)/t14-,17-,18+,19-,20+/m0/s1
Inchi Key KPFMUHQQIIEYKL-LXPIXPORSA-N
3D Structure

 

Calculated Properties
clogP 4.02
TPSA 83.83
HBD 2
HBA 3
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9819 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