DAPHNODORIN B


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	JBNFGJOTOPTIDE-RBISFHTESA-N
Smiles	O[C@H]1Cc2c(O)cc3oc(c4ccc(O)cc4)c(C(=O)c5c(O)cc(O)cc5O)c3c2O[C@@H]1c6ccc(O)cc6
InChI	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H22O10
Molecular Weight	542.49
AlogP	5.06
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	181.05
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	40.0

Assay Description	Organism	Bioactivity
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	45.0 %
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	30.0 %
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	30.0 %
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	79.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2273052
PubChem	72427
SureChEMBL	SCHEMBL1229973

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).