General Characteristics
2D structure
NatID 156
Common Name Aristolochic Acid II Methyl Ester
Molecular Formula C17H11NO6
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 325.059 g/mol
Other names

 

Representations
Smiles COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
Inchi InChI=1S/C17H11NO6/c1-22-17(19)11-7-13-16(24-8-23-13)15-10-5-3-2-4-9(10)6-12(14(11)15)18(20)21/h2-7H,8H2,1H3
Inchi Key RBGIJIJFPKZIDT-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.42
TPSA 87.90
HBD 0
HBA 6
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 24
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9802 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