General Characteristics
2D structure
NatID 1475
Common Name NatID_1475
Molecular Formula C32H38O7
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 534.262 g/mol
Other names 2417113-41-6

 

Representations
Smiles COC(=O)COC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)c3ccccc3)cc(C)c2O1
Inchi InChI=1S/C32H38O7/c1-22(11-9-13-23(2)30(34)37-21-28(33)36-5)12-10-17-32(4)18-16-26-20-27(19-24(3)29(26)39-32)38-31(35)25-14-7-6-8-15-25/h6-8,12-15,19-20H,9-11,16-18,21H2,1-5H3/b22-12+,23-13+/t32-/m1/s1
Inchi Key JVMRDNWPDHJYDN-VEHMOKQTSA-N
3D Structure

 

Calculated Properties
clogP 6.47
TPSA 88.13
HBD 0
HBA 7
Rotatable Bonds 11
Aromatic Rings 2
Heavy Atoms 39
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10114 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