General Characteristics
2D structure
NatID 1471
Common Name NatID_1471
Molecular Formula C23H32O4
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 372.230 g/mol
Other names 169340-03-8

 

Representations
Smiles COc1cc(C)c2c(c1)CCC(C)(CC/C=C(\C)CC/C=C(/C)C(=O)O)O2
Inchi InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,24,25)/b16-9+,17-10-
Inchi Key AABSZBMLGKTAOK-IPPJXQLGSA-N
3D Structure

 

Calculated Properties
clogP 5.62
TPSA 55.76
HBD 1
HBA 3
Rotatable Bonds 8
Aromatic Rings 1
Heavy Atoms 27
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10110 Hubera cerasoides No Low Bermejo, A., Collado, A., Barrachina, I., Marqués, P., El Aouad, N., Franck, X., Garibotto, F., Dacquet, C., Caignard, D. H., Suvire, F. D., Enriz, R. D., Piqueras, L., Figadère, B., Sanz, M.-J., Cabedo, N., & Cortes, D. (2019). Polycerasoidol, a Natural Prenylated Benzopyran with a Dual PPARα/PPARγ Agonist Activity and Anti-inflammatory Effect. Journal of Natural Products, 82(7), 1802–1812. https://doi.org/10.1021/acs.jnatprod.9b00003

 

Bioassay ID NPASS ID Target Activity type Activity