General Characteristics
2D structure
NatID 155
Common Name Aristolochic Acid IV Methyl Ester
Molecular Formula C19H15NO8
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 385.080 g/mol
Other names

 

Representations
Smiles COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cc(OC)cc13)OCO2
Inchi InChI=1S/C19H15NO8/c1-24-9-4-11-10(14(5-9)25-2)6-13(20(22)23)16-12(19(21)26-3)7-15-18(17(11)16)28-8-27-15/h4-7H,8H2,1-3H3
Inchi Key ZBPXXSGUWSGXMY-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.43
TPSA 106.36
HBD 0
HBA 8
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 28
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9807 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