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 BRIXIZXUQQCUIP-DSFBDFPZSA-N
Smiles CCC(C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3(COC(=O)C)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C4=CC(=O)OC4)[C@@H]13)OC(=O)C
InChI
InChI=1S/C29H42O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h11,16-17,21-23,25,32H,7-10,12-15H2,1-6H3/t16?,17-,21+,22-,23+,25-,27+,28+,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H42O10
Molecular Weight 550.64
AlogP 2.4
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 137.96
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 39.0
Assay Description Organism Bioactivity Reference
Induction of feeding in larvae of Athalia rosae ruficornis on leaves of Ajuga decumbens assessed as feeding response measured for 10 seconds relative to control Athalia rosae ruficornis 8.6 %
Induction of feeding in larvae of Athalia rosae ruficornis on leaves of Ajuga decumbens assessed as feeding response at 10 ug/64 mm'2 of filter paper measured for 10 seconds Athalia rosae ruficornis 0.0 %
Induction of feeding in larvae of Athalia rosae ruficornis on leaves of Ajuga decumbens assessed as feeding response at 0.1 ug/64 mm'2 of filter paper measured for 10 seconds Athalia rosae ruficornis 0.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-5 g/filter paper Athalia rosae ruficornis 10.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-6 g/filter paper Athalia rosae ruficornis 10.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-7 g/filter paper Athalia rosae ruficornis 10.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-8 g/filter paper Athalia rosae ruficornis 10.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269697
PubChem 76308695