General Characteristics
2D structure
NatID 293
Common Name 5-Heneicosyl-1,3-benzenediol
Molecular Formula C27H48O2
Chemical Class Phenols > Benzenediols
Molecular Weight 404.365 g/mol
Other names

 

Representations
Smiles CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
Inchi InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
Inchi Key BLHLKJLSYHEOGY-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 9.07
TPSA 40.46
HBD 2
HBA 2
Rotatable Bonds 20
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9955 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