General Characteristics
2D structure
NatID 152
Common Name Aristolochic acid VIa
Molecular Formula C17H11NO8
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 357.048 g/mol
Other names

 

Representations
Smiles COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)c(O)c3c(c12)OCO3
Inchi InChI=1S/C17H11NO8/c1-24-10-4-2-3-7-8(10)5-9(18(22)23)12-11(7)15-16(26-6-25-15)14(19)13(12)17(20)21/h2-5,19H,6H2,1H3,(H,20,21)
Inchi Key ZLAYZZFNRRNYGF-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.04
TPSA 128.36
HBD 2
HBA 7
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 26
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9811 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