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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5
Is bRo5 No

 

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