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 PVWOAELREUNHIO-UGNJNTQISA-N
Smiles CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H](C[C@H]3O[C@@]23[C@@]4(C)[C@H]1[C@@]56CC(=O)C[C@@H]5OC(C)(C)[C@@H]6CC4=O)c7cocc7
InChI
InChI=1S/C30H36O9/c1-14(31)36-23-24-28(6,20(34)11-19-26(3,4)38-21-9-17(33)12-29(19,21)24)30-22(39-30)10-18(16-7-8-35-13-16)27(30,5)25(23)37-15(2)32/h7-8,13,18-19,21-25H,9-12H2,1-6H3/t18-,19+,21+,22-,23-,24+,25+,27-,28-,29-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36O9
Molecular Weight 540.6
AlogP 0.83
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 121.64
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 39.0
Assay Description Organism Bioactivity Reference
Antifeedant activity against second-instar larvae of Pectinophora gossypiella (pink bollworm) in cotton glandless leaves assessed as 50% protection of host plant substrate after 48 hr Pectinophora gossypiella 1.0 microg/cm2
Antifeedant activity against second-instar larvae of Spodoptera frugiperda (fall armyworm) in cotton glandless leaves assessed as 50% protection of host plant substrate after 48 hr Spodoptera frugiperda 2.0 microg/cm2
Antifeedant activity against second-instar larvae of Pectinophora gossypiella (pink bollworm) in cotton glandless leaves assessed as 95% protection of host plant substrate after 48 hr Pectinophora gossypiella 8.0 microg/cm2
Antifeedant activity against second-instar larvae of Spodoptera frugiperda (fall armyworm) in cotton glandless leaves assessed as 95% protection of host plant substrate after 48 hr Spodoptera frugiperda 16.0 microg/cm2
Antifeedant activity against second-instar larvae of Spodoptera frugiperda (fall armyworm) assessed as concentration required for 95 % protection of host plant substrate after 48 hr by leaf disk assay Spodoptera frugiperda 16.0 ug ml-1
Antifeedant activity against second-instar larvae of Pectinophora gossypiella (pink bollworm) assessed as concentration required for 95 % protection of host plant substrate after 48 hr by leaf disk assay Pectinophora gossypiella 8.0 ug ml-1
Antifeedant activity against second-instar larvae of Spodoptera frugiperda (fall armyworm) assessed as concentration required for 50 % protection of host plant substrate after 48 hr by leaf disk assay Spodoptera frugiperda 2.0 ug ml-1
Antifeedant activity against second-instar larvae of Pectinophora gossypiella (pink bollworm) assessed as concentration required for 50 % protection of host plant substrate after 48 hr by leaf disk assay Pectinophora gossypiella 1.0 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2269343