General Characteristics
2D structure
NatID 295
Common Name 1,3-Dimethoxy-5-pentadecyl-benzene
Molecular Formula C29H52O2
Chemical Class Benzene and substituted derivatives > Methoxybenzenes
Molecular Weight 432.397 g/mol
Other names

 

Representations
Smiles CCCCCCCCCCCCCCCCCCCCCc1cc(OC)cc(OC)c1
Inchi InChI=1S/C29H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30-2)26-29(25-27)31-3/h24-26H,4-23H2,1-3H3
Inchi Key CGHRAXIZYRXFKL-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 9.68
TPSA 18.46
HBD 0
HBA 2
Rotatable Bonds 22
Aromatic Rings 1
Heavy Atoms 31
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9953 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