General Characteristics
2D structure
NatID 1478
Common Name NatID_1478
Molecular Formula C31H39NO5
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 505.283 g/mol
Other names 2417113-44-9

 

Representations
Smiles C/C(=C\CC[C@]1(C)CCc2cc(OCC(N)=O)cc(C)c2O1)CC/C=C(\C)C(=O)OCc1ccccc1
Inchi InChI=1S/C31H39NO5/c1-22(10-8-12-23(2)30(34)36-20-25-13-6-5-7-14-25)11-9-16-31(4)17-15-26-19-27(35-21-28(32)33)18-24(3)29(26)37-31/h5-7,11-14,18-19H,8-10,15-17,20-21H2,1-4H3,(H2,32,33)/b22-11+,23-12+/t31-/m1/s1
Inchi Key YALYRHQPZINIBE-DTHPRMKYSA-N
3D Structure

 

Calculated Properties
clogP 6.14
TPSA 87.85
HBD 1
HBA 5
Rotatable Bonds 12
Aromatic Rings 2
Heavy Atoms 37
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10117 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