General Characteristics
2D structure
NatID 158
Common Name O-ethyl-ester-Aristolochic acid II
Molecular Formula C18H13NO6
Chemical Class Phenanthrenes and derivatives > Aristolochic acids and derivatives
Molecular Weight 339.074 g/mol
Other names O-ethyl-ester-Aristolochic acid II

 

Representations
Smiles CCOC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
Inchi InChI=1S/C18H13NO6/c1-2-23-18(20)12-8-14-17(25-9-24-14)16-11-6-4-3-5-10(11)7-13(15(12)16)19(21)22/h3-8H,2,9H2,1H3
Inchi Key XVQUXRYMTULQON-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.81
TPSA 87.90
HBD 0
HBA 6
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10003 Aristolochia argentina No High Priestap, H. A. (1989). 13C NMR spectroscopy of aristolochic acids and aristololactams. Magnetic Resonance in Chemistry, 27(5), 460–469. https://doi.org/10.1002/mrc.1260270508

 

Bioassay ID NPASS ID Target Activity type Activity