Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YZGZHFUKHPDLOJ-WDYNHAJCSA-N
Smiles COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(c4)c5cc(C[C@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5OC
InChI
InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-22-7-9-31(42-3)27(15-22)26-14-21(6-8-30(26)40)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H40N2O6
Molecular Weight 608.72
AlogP 6.71
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.86
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 45.0
Assay Description Organism Bioactivity Reference
Antiamoebic activity against Entamoeba histolytica Entamoeba histolytica 19.21 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2262394