General Characteristics
2D structure
NatID 148
Common Name Aristolochic Acid Ia
Molecular Formula C16H9NO7
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 327.038 g/mol
Other names

 

Representations
Smiles O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(O)cccc13)OCO2
Inchi InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)
Inchi Key LGZIKBZSCRORQN-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.03
TPSA 119.13
HBD 2
HBA 6
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 24
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9800 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