General Characteristics
2D structure
NatID 154
Common Name Aristolochic Acid I Methyl Ester
Molecular Formula C18H13NO7
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 355.069 g/mol
Other names

 

Representations
Smiles COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cccc13)OCO2
Inchi InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3
Inchi Key RZUABJWVTLHGHJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.43
TPSA 97.13
HBD 0
HBA 7
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 26
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9799 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