General Characteristics
2D structure
NatID 129
Common Name Aristololactam Ia
Molecular Formula C16H9NO4
Chemical Class Aristolactams
Molecular Weight 279.053 g/mol
Other names

 

Representations
Smiles O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
Inchi InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
Inchi Key OVACCXPNQSWBBB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.99
TPSA 67.79
HBD 2
HBA 4
Rotatable Bonds 0
Aromatic Rings 3
Heavy Atoms 21
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9878 Aristolochia argentina No High A. Priestap, H. (1985). Seven aristololactams from Aristolochia argentina. Phytochemistry, 24(4), 849–852. https://doi.org/10.1016/s0031-9422(00)84905-5

 

Bioassay ID NPASS ID Target Activity type Activity