General Characteristics
2D structure
NatID 427
Common Name 17-Hydroxygrindelic Acid
Molecular Formula C20H32O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 336.230 g/mol
Other names

 

Representations
Smiles CC1(C)CCC[C@@]2(C)[C@H]1CC=C(CO)[C@]21CC[C@@](C)(CC(=O)O)O1
Inchi InChI=1S/C20H32O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,15,21H,5,7-13H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1
Inchi Key RBVRYDWTKMWSNY-MVJPYGJCSA-N
3D Structure

 

Calculated Properties
clogP 3.92
TPSA 66.76
HBD 2
HBA 3
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9816 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