General Characteristics
2D structure
NatID 1245
Common Name NatID_1245
Molecular Formula C20H22O6
Chemical Class Furanoid lignans
Molecular Weight 358.142 g/mol
Other names 487-36-5

 

Representations
Smiles COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O
Inchi InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
Inchi Key HGXBRUKMWQGOIE-AFHBHXEDSA-N
3D Structure

 

Calculated Properties
clogP 3.19
TPSA 77.38
HBD 2
HBA 6
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9534 Disynaphia multicrenulata No Very High de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2
10421 Mikania saltensis No Low Cuenca, M. D. R., Catalan, C. A. N., Díaz, J. G., & Herz, W. (1991). Monoterpenes and Lignans from Mikania saltensis. Journal of Natural Products, 54(4), 1162–1164. https://doi.org/10.1021/np50076a047

 

Bioassay ID NPASS ID Target Activity type Activity