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 XMVULWKEVGKECE-QSGDAXBNSA-N
Smiles CC[C@H](C)C(=O)O[C@H]1[C@@H](O)C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5CCO[C@H]5O4
InChI
InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20-,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44O10
Molecular Weight 552.65
AlogP 1.93
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 130.12
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 39.0
Assay Description Organism Bioactivity Reference
Antifeedant activity against final stadium larvae of Spodoptera littoralis in compound-treated sucrose-treated glass-fibre disks assessed as amount of disks eaten at 100 ppm after 18 hr by binary choice feeding bioassay Spodoptera littoralis 48.0 %
Antifeedant activity against final stadium larvae of Spodoptera frugiperda (fall armyworm) in compound-treated sucrose-treated glass-fibre discs assessed as amount of discs eaten at 100 ppm after 18 hr by binary choice feeding bioassay Spodoptera frugiperda 61.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270064
PubChem 76308713