General Characteristics
2D structure
NatID 421
Common Name 4β-Hydroxy-6-Oxo-19-Norgrindelic
Molecular Formula C19H28O5
Chemical Class Prenol lipids > Retinoids
Molecular Weight 336.194 g/mol
Other names

 

Representations
Smiles CC1=CC(=O)[C@H]2[C@@](C)(O)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
Inchi InChI=1S/C19H28O5/c1-12-10-13(20)15-17(3,6-5-7-18(15,4)23)19(12)9-8-16(2,24-19)11-14(21)22/h10,15,23H,5-9,11H2,1-4H3,(H,21,22)/t15-,16+,17+,18+,19-/m1/s1
Inchi Key IYWNWBJPDCQQCK-HVMFNXBNSA-N
3D Structure

 

Calculated Properties
clogP 2.86
TPSA 83.83
HBD 2
HBA 4
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9820 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