General Characteristics
2D structure
NatID 1558
Common Name NatID_1558
Molecular Formula C19H16ClNO4
Chemical Class Indoles and derivatives > Benzoylindoles
Molecular Weight 357.077 g/mol
Other names 53-86-1

 

Representations
Smiles COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
Inchi InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
Inchi Key CGIGDMFJXJATDK-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.93
TPSA 68.53
HBD 1
HBA 4
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10239 Artemisia douglasiana No Low Guardia, T., Guzman, J. A., Pestchanker, M. J., Guerreiro, E., & Giordano, O. S. (1994). Mucus Synthesis and Sulfhydryl Groups in Cytoprotection Mediated by Dehydroleucodine, a Sesquiterpene Lactone. Journal of Natural Products, 57(4), 507–509. https://doi.org/10.1021/np50106a010

 

Bioassay ID NPASS ID Target Activity type Activity