General Characteristics
2D structure
NatID 159
Common Name Aristololactam CII
Molecular Formula C18H15NO4
Chemical Class Aristolactams
Molecular Weight 309.100 g/mol
Other names

 

Representations
Smiles COc1c(CO)c2c3c(cc4ccccc4c3c1OC)NC2=O
Inchi InChI=1S/C18H15NO4/c1-22-16-11(8-20)14-15-12(19-18(14)21)7-9-5-3-4-6-10(9)13(15)17(16)23-2/h3-7,20H,8H2,1-2H3,(H,19,21)
Inchi Key MSBPHODHFHPMOB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.07
TPSA 67.79
HBD 2
HBA 4
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 23
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10002 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