General Characteristics
2D structure
NatID 160
Common Name Aristololactam CIII
Molecular Formula C19H17NO5
Chemical Class Aristolactams
Molecular Weight 339.111 g/mol
Other names

 

Representations
Smiles COc1ccc2cc3c4c(c(CO)c(OC)c(OC)c4c2c1)C(=O)N3
Inchi InChI=1S/C19H17NO5/c1-23-10-5-4-9-6-13-16-14(11(9)7-10)18(25-3)17(24-2)12(8-21)15(16)19(22)20-13/h4-7,21H,8H2,1-3H3,(H,20,22)
Inchi Key SEFRVZVTQHSNOP-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.08
TPSA 77.02
HBD 2
HBA 5
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10004 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