General Characteristics
2D structure
NatID 296
Common Name Embelin
Molecular Formula C17H26O4
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 294.183 g/mol
Other names

 

Representations
Smiles CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Inchi InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
Inchi Key IRSFLDGTOHBADP-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 4.31
TPSA 74.60
HBD 2
HBA 4
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 21
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9957 Oxalis erythrorhiza No High Feresin, G. E., Tapia, A., Sortino, M., Zacchino, S., Arias, A. R. de, Inchausti, A., Yaluff, G., Rodriguez, J., Theoduloz, C., & Schmeda-Hirschmann, G. (2003). Bioactive alkyl phenols and embelin from Oxalis erythrorhiza. Journal of Ethnopharmacology, 88(2–3), 241–247. https://doi.org/10.1016/s0378-8741(03)00258-7

 

Bioassay ID NPASS ID Target Activity type Activity