General Characteristics
2D structure
NatID 1474
Common Name NatID_1474
Molecular Formula C29H36O4
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 448.261 g/mol
Other names 2417113-40-5

 

Representations
Smiles C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)OCc1ccccc1
Inchi InChI=1S/C29H36O4/c1-21(10-8-12-22(2)28(31)32-20-24-13-6-5-7-14-24)11-9-16-29(4)17-15-25-19-26(30)18-23(3)27(25)33-29/h5-7,11-14,18-19,30H,8-10,15-17,20H2,1-4H3/b21-11+,22-12+/t29-/m1/s1
Inchi Key RIYWQTPUPNYTNM-NBEMGDNMSA-N
3D Structure

 

Calculated Properties
clogP 6.98
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 9
Aromatic Rings 2
Heavy Atoms 33
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10113 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