General Characteristics
2D structure
NatID 143
Common Name Aristolochic acid I
Molecular Formula C17H11NO7
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 341.054 g/mol
Other names

 

Representations
Smiles COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
Inchi InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
Inchi Key BBFQZRXNYIEMAW-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.34
TPSA 108.13
HBD 1
HBA 6
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9798 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