ZUMSIN


Molecule Category	Free-form
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	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
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

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).