General Characteristics
2D structure
NatID 418
Common Name Methyl-7β -Hydroxy-8(17)-Dehydrogrindelic Acid
Molecular Formula C21H34O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 350.246 g/mol
Other names

 

Representations
Smiles C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12C[C@@](C)(CC(=O)OC)CO2
Inchi InChI=1S/C21H34O4/c1-14-15(22)10-16-18(2,3)8-7-9-20(16,5)21(14)12-19(4,13-25-21)11-17(23)24-6/h15-16,22H,1,7-13H2,2-6H3/t15-,16-,19+,20-,21+/m0/s1
Inchi Key BOMDCVGUDZKCEB-ZNRKGROKSA-N
3D Structure

 

Calculated Properties
clogP 3.87
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9831 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