General Characteristics
2D structure
NatID 1473
Common Name NatID_1473
Molecular Formula C25H36O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 400.261 g/mol
Other names 2417113-39-2

 

Representations
Smiles CCCOC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
Inchi InChI=1S/C25H36O4/c1-6-15-28-24(27)19(3)11-7-9-18(2)10-8-13-25(5)14-12-21-17-22(26)16-20(4)23(21)29-25/h10-11,16-17,26H,6-9,12-15H2,1-5H3/b18-10+,19-11+/t25-/m1/s1
Inchi Key XFQKYNGRQFOASX-CVZCJSSSSA-N
3D Structure

 

Calculated Properties
clogP 6.19
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 9
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10112 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