General Characteristics
2D structure
NatID 1699
Common Name NatID_1699
Molecular Formula C19H20O5
Chemical Class Furanoid lignans
Molecular Weight 328.131 g/mol
Other names 137172-13-5

 

Representations
Smiles COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(O)cc4)OC[C@H]23)ccc1O
Inchi InChI=1S/C19H20O5/c1-22-17-8-12(4-7-16(17)21)19-15-10-23-18(14(15)9-24-19)11-2-5-13(20)6-3-11/h2-8,14-15,18-21H,9-10H2,1H3/t14-,15-,18+,19+/m0/s1
Inchi Key GDSWNXUTRVITEP-ILRDRHFLSA-N
3D Structure

 

Calculated Properties
clogP 3.18
TPSA 68.15
HBD 2
HBA 5
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10419 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