General Characteristics
2D structure
NatID 1472
Common Name NatID_1472
Molecular Formula C22H30O4
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 358.214 g/mol
Other names 169360-94-5

 

Representations
Smiles C/C(=C/CC/C(C)=C/CCC1(C)CCc2cc(O)cc(C)c2O1)C(=O)O
Inchi InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9-
Inchi Key YBTAYKPEYLOHDQ-MICXRRPDSA-N
3D Structure

 

Calculated Properties
clogP 5.32
TPSA 66.76
HBD 2
HBA 3
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10111 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