General Characteristics
2D structure
NatID 434
Common Name Methyl Strictanoate
Molecular Formula C21H34O5
Chemical Class Isobenzofurans
Molecular Weight 366.241 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)O1
Inchi InChI=1S/C21H34O5/c1-14(22)12-15-17-18(2,3)8-7-9-20(17,5)21(25-15)11-10-19(4,26-21)13-16(23)24-6/h15,17H,7-13H2,1-6H3/t15-,17+,19+,20+,21+/m1/s1
Inchi Key LBNHFUDEOMZNBR-ONKRVSLGSA-N
3D Structure

 

Calculated Properties
clogP 4.03
TPSA 61.83
HBD 0
HBA 5
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9829 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