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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4
Is bRo5 No

 

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