General Characteristics
2D structure
NatID 431
Common Name 8,17-bisnor-8-oxagrindelic acid
Molecular Formula C18H28O5
Chemical Class Benzopyrans
Molecular Weight 324.194 g/mol
Other names

 

Representations
Smiles CC1(C)CCC[C@@]2(C)[C@H]1CC(=O)O[C@]21CC[C@@](C)(CC(=O)O)O1
Inchi InChI=1S/C18H28O5/c1-15(2)6-5-7-17(4)12(15)10-14(21)22-18(17)9-8-16(3,23-18)11-13(19)20/h12H,5-11H2,1-4H3,(H,19,20)/t12-,16-,17-,18-/m0/s1
Inchi Key DCLCKUFBVFESAH-JUKXBJQTSA-N
3D Structure

 

Calculated Properties
clogP 3.51
TPSA 72.83
HBD 1
HBA 4
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9826 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