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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5
Is bRo5 No

 

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