General Characteristics
2D structure
NatID 1477
Common Name NatID_1477
Molecular Formula C26H36O6
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 444.251 g/mol
Other names 2417113-43-8

 

Representations
Smiles COC(=O)COC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1
Inchi InChI=1S/C26H36O6/c1-18(9-7-11-19(2)25(28)31-17-23(27)30-6)10-8-13-26(4)14-12-21-16-22(29-5)15-20(3)24(21)32-26/h10-11,15-16H,7-9,12-14,17H2,1-6H3/b18-10+,19-11+/t26-/m1/s1
Inchi Key HREXSNHAPALUBF-NGIJPRTASA-N
3D Structure

 

Calculated Properties
clogP 5.26
TPSA 71.06
HBD 0
HBA 6
Rotatable Bonds 10
Aromatic Rings 1
Heavy Atoms 32
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10116 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