General Characteristics
2D structure
NatID 426
Common Name Methyl 4α-Carbomethoxigrindelate
Molecular Formula C21H32O5
Chemical Class Prenol lipids > Retinoids
Molecular Weight 364.225 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
Inchi InChI=1S/C21H32O5/c1-14-7-8-15-19(3,17(23)24)9-6-10-20(15,4)21(14)12-11-18(2,26-21)13-16(22)25-5/h7,15H,6,8-13H2,1-5H3,(H,23,24)/t15-,18-,19+,20-,21+/m0/s1
Inchi Key ISVWPGMPSZIZPV-FARZLIQASA-N
3D Structure

 

Calculated Properties
clogP 4.10
TPSA 72.83
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9636 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