General Characteristics
2D structure
NatID 658
Common Name 7α-hydroxy-8(17)-dehydrogrindelate
Molecular Formula C20H32O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 336.230 g/mol
Other names

 

Representations
Smiles C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12C[C@@](C)(CC(=O)O)CO2
Inchi InChI=1S/C20H32O4/c1-13-14(21)9-15-17(2,3)7-6-8-19(15,5)20(13)11-18(4,12-24-20)10-16(22)23/h14-15,21H,1,6-12H2,2-5H3,(H,22,23)/t14-,15+,18-,19+,20-/m1/s1
Inchi Key WYOFVHAOPXOHSZ-RNEXODBNSA-N
3D Structure

 

Calculated Properties
clogP 3.78
TPSA 66.76
HBD 2
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
9823 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