General Characteristics
2D structure
NatID 144
Common Name Aristolochic acid II
Molecular Formula C16H9NO6
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 311.043 g/mol
Other names

 

Representations
Smiles O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
Inchi InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
Inchi Key MEEXETVZNQYRSP-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.33
TPSA 98.90
HBD 1
HBA 5
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 23
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9801 Aristolochia argentina No High Priestap, H. A. (1987). Minor aristolochic acids from Aristolochia argentina and mass spectral analysis of aristolochic acids. Phytochemistry, 26(2), 518–529. https://doi.org/10.1016/s0031-9422(00)81447-8

 

Bioassay ID NPASS ID Target Activity type Activity