General Characteristics
2D structure
NatID 1374
Common Name NatID_1374
Molecular Formula C20H32O4
Chemical Class Prenol lipids > Retinoids
Molecular Weight 336.230 g/mol
Other names

 

Representations
Smiles CC1(C)CCC[C@@]2(C)[C@@H]1C[C@H]1O[C@@]1(C)[C@@]21CC[C@@](C)(CC(=O)O)O1
Inchi InChI=1S/C20H32O4/c1-16(2)7-6-8-18(4)13(16)11-14-19(5,23-14)20(18)10-9-17(3,24-20)12-15(21)22/h13-14H,6-12H2,1-5H3,(H,21,22)/t13-,14-,17+,18+,19-,20-/m1/s1
Inchi Key CMOXPNCOCAKUIY-PGTOZNMBSA-N
3D Structure

 

Calculated Properties
clogP 4.16
TPSA 59.06
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9824 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