General Characteristics
2D structure
NatID 1464
Common Name NatID_1464
Molecular Formula C22H26O8
Chemical Class Furanoid lignans
Molecular Weight 418.163 g/mol
Other names 21453-69-0

 

Representations
Smiles COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)cc(OC)c1O
Inchi InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
Inchi Key KOWMJRJXZMEZLD-HCIHMXRSSA-N
3D Structure

 

Calculated Properties
clogP 3.21
TPSA 95.84
HBD 2
HBA 8
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 30
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10100 Ophryosporus piquerioides No Low Sigstad, E., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Sesquiterpene Lactones, Chromans, and Other Constituents of Ophryosporus piquerioides. Journal of Natural Products, 55(8), 1155–1156. https://doi.org/10.1021/np50086a022

 

Bioassay ID NPASS ID Target Activity type Activity