General Characteristics
2D structure
NatID 1476
Common Name NatID_1476
Molecular Formula C28H38O8
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 502.257 g/mol
Other names 2417113-42-7

 

Representations
Smiles COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC
Inchi InChI=1S/C28H38O8/c1-18(10-8-12-19(2)25(29)35-24(26(30)33-6)27(31)34-7)11-9-14-28(4)15-13-21-17-22(32-5)16-20(3)23(21)36-28/h11-12,16-17,24H,8-10,13-15H2,1-7H3/b18-11+,19-12+/t28-/m1/s1
Inchi Key WAYSRDGVOXXQPA-JVOSARJMSA-N
3D Structure

 

Calculated Properties
clogP 4.80
TPSA 97.36
HBD 0
HBA 8
Rotatable Bonds 11
Aromatic Rings 1
Heavy Atoms 36
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10115 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