DAPHNODORIN C

/static/temp/default.svg Search structure
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 ISQNBCHHDNWNEQ-TVNVSJRUSA-N
Smiles Oc1ccc(cc1)[C@@H]2CCc3c(O)cc4O[C@@H](c5ccc(O)cc5)[C@@]6(Oc7cc(O)cc(O)c7C6=O)c4c3O2
InChI
InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)37-22)30(29(38-24)15-3-7-17(32)8-4-15)28(36)25-21(35)11-18(33)12-23(25)39-30/h1-8,11-13,22,29,31-35H,9-10H2/t22-,29-,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22O9
Molecular Weight 526.49
AlogP 5.25
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 145.91
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against adult and eggs of Tetranychus urticae (two-spotted spider mite) assessed as mortality at 500 ppm sprayed onto organism at 25 to 27 degC measured after 5 days Tetranychus urticae 11.0 %
Insecticidal activity against third-instar larvae of Nilaparvata lugens (brown planthopper) in compound treated Oriza sativa stem assessed as mortality at 500 ppm at 25 to 27 degC measured after 5 days by stem dip method Nilaparvata lugens 0.0 %
Insecticidal activity against adult Callosobruchus chinensis in compound treated ingenmame leaves assessed as mortality at 500 ppm at 25 to 27 degC measured after 5 days Callosobruchus chinensis 10.0 %
Insecticidal activity against third-instar larvae Spodoptera litura in compound treated cabbage leaves assessed as mortality at 500 ppm at 25 to 27 degC measured after 5 days by leaf dip method Spodoptera litura 10.0 %
Antifungal activity against Magnaporthe oryzae inoculated in compound treated Oryza sativa leaves assessed as residual effect on leaves at 27 degC at 500 ppm by spraying method Magnaporthe oryzae 40.0 %
Antifungal activity against Magnaporthe oryzae inoculated in compound treated Oryza sativa leaves assessed as protective value at 27 degC at 10 ppm by spraying method Magnaporthe oryzae 40.0 %
Antifungal activity against Magnaporthe oryzae inoculated in compound treated Oryza sativa leaves assessed as protective value at 27 degC at 50 ppm by spraying method Magnaporthe oryzae 69.0 %
Antifungal activity against Magnaporthe oryzae inoculated in compound treated Oryza sativa leaves assessed as protective value at 27 degC at 200 ppm by spraying method Magnaporthe oryzae 89.0 %
Antifungal activity against Blumeria graminis inoculated in compound treated Triticum aestivum leaves assessed as protective value at 27 degC at 500 ppm by spraying method Blumeria graminis 0.0 %
Antifungal activity against Puccinia recondita inoculated in compound treated Triticum aestivum leaves assessed as protective value at 27 degC at 500 ppm by spraying method Puccinia recondita 0.0 %
Antifungal activity against Botryotinia fuckeliana inoculated in compound treated Pisum sativum var. arvense POIL. leaves assessed as protective value at 27 degC at 500 ppm by spraying method Botryotinia fuckeliana 0.0 %
Antifungal activity against Phytophthora infestans inoculated in compound treated Lycopersicon esculentum MILL, leaves assessed as protective value at 27 degC at 500 ppm by spraying method Phytophthora infestans 0.0 %
Antifungal activity against Rhizoctonia solani inoculated in compound treated Oryza sativa leaves assessed as protective value at 27 degC at 500 ppm by spraying method Rhizoctonia solani 0.0 %
Antifungal activity against Magnaporthe oryzae inoculated in compound treated Oryza sativa leaves assessed as protective value at 27 degC at 500 ppm by spraying method Magnaporthe oryzae 90.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2273053
PubChem 72428
SureChEMBL SCHEMBL1229248
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