General Characteristics
2D structure
NatID 141
Common Name Aristololactam DII
Molecular Formula C17H11NO5
Chemical Class Phenanthrenes and derivatives > Phenanthrols
Molecular Weight 309.064 g/mol
Other names

 

Representations
Smiles COc1c(C(=O)O)c(O)c2c3c(cc4ccccc4c13)NC2=O
Inchi InChI=1S/C17H11NO5/c1-23-15-10-8-5-3-2-4-7(8)6-9-11(10)12(16(20)18-9)14(19)13(15)17(21)22/h2-6,19H,1H3,(H,18,20)(H,21,22)
Inchi Key ACJLYSKHXRZGJC-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.97
TPSA 95.86
HBD 3
HBA 4
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 23
Aromatic Carbocycles 3
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9813 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