General Characteristics
2D structure
NatID 142
Common Name Aristololactam DIII
Molecular Formula C18H13NO6
Chemical Class Phenanthrenes and derivatives > Phenanthrols
Molecular Weight 339.074 g/mol
Other names

 

Representations
Smiles COc1ccc2cc3c4c(c(O)c(C(=O)O)c(OC)c4c2c1)C(=O)N3
Inchi InChI=1S/C18H13NO6/c1-24-8-4-3-7-5-10-12-11(9(7)6-8)16(25-2)14(18(22)23)15(20)13(12)17(21)19-10/h3-6,20H,1-2H3,(H,19,21)(H,22,23)
Inchi Key UWVBOIQEJURABM-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.98
TPSA 105.09
HBD 3
HBA 5
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
9814 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