General Characteristics
2D structure
NatID 146
Common Name Aristolochic acid IV
Molecular Formula C18H13NO8
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 371.064 g/mol
Other names

 

Representations
Smiles COc1cc(OC)c2cc([N+](=O)[O-])c3c(C(=O)O)cc4c(c3c2c1)OCO4
Inchi InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21)
Inchi Key GYBINMVKWZEICQ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.35
TPSA 117.36
HBD 1
HBA 7
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 27
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9806 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