General Characteristics
2D structure
NatID 428
Common Name Methyl 17-hydroxy Grindelate
Molecular Formula C21H34O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 350.246 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@@]2(O1)C(CO)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-22)21(20)12-11-19(3,25-21)13-17(23)24-5/h7,16,22H,6,8-14H2,1-5H3/t16-,19-,20-,21+/m0/s1
Inchi Key ZGAUBBFDXXEMAC-LRGNLBRXSA-N
3D Structure

 

Calculated Properties
clogP 4.01
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9633 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