General Characteristics
2D structure
NatID 1679
Common Name NatID_1679
Molecular Formula C18H24Cl3NO4
Chemical Class Carboxylic acids and derivatives > Amino acids, peptides, and analogues
Molecular Weight 423.077 g/mol
Other names 172806-88-1

 

Representations
Smiles CC1=CCC(C)(C)[C@@H]2C(=O)[C@H](C)CC[C@@]2(OC(=O)NC(=O)C(Cl)(Cl)Cl)C1
Inchi InChI=1S/C18H24Cl3NO4/c1-10-5-7-16(3,4)13-12(23)11(2)6-8-17(13,9-10)26-15(25)22-14(24)18(19,20)21/h5,11,13H,6-9H2,1-4H3,(H,22,24,25)/t11-,13+,17-/m1/s1
Inchi Key QLXJRFMKDFRWSO-BTJLNZGRSA-N
3D Structure

 

Calculated Properties
clogP 4.73
TPSA 72.47
HBD 1
HBA 4
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10398 Lippia integrifolia No Low Catalán, C. A. N., de Lampasona, M. E. P., Cerda-García-Rojas, C. M., & Joseph-Nathan, P. (1995). Trace Constituents of Lippia integrifolia. Journal of Natural Products, 58(11), 1713–1717. https://doi.org/10.1021/np50125a010

 

Bioassay ID NPASS ID Target Activity type Activity