General Characteristics
2D structure
NatID 422
Common Name Methyl-4β-Hydroxy-6-Oxo-19-Norgrindelic
Molecular Formula C20H30O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 350.209 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC(=O)[C@H]1[C@@](C)(O)CCC[C@@]12C
Inchi InChI=1S/C20H30O5/c1-13-11-14(21)16-18(3,7-6-8-19(16,4)23)20(13)10-9-17(2,25-20)12-15(22)24-5/h11,16,23H,6-10,12H2,1-5H3/t16-,17+,18+,19+,20-/m1/s1
Inchi Key AEAWUZUAVVBDOI-JAZQRGJZSA-N
3D Structure

 

Calculated Properties
clogP 2.94
TPSA 72.83
HBD 1
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9639 Grindelia chiloensis No Very 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