PRISTIMERIN

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Search structure


Synonyms	GNF-Pf-476 Pristimerine
UNII	28ZK7PR57S
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	JFACETXYABVHFD-WXPPGMDDSA-N
Smiles	COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C
InChI	InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H40O4
Molecular Weight	464.64
AlogP	5.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Cydia pomonella (codling moth) at 80 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%)	Cydia pomonella	0.0
Insecticidal activity against Cydia pomonella (codling moth) at 20 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%)	Cydia pomonella	0.0
Insecticidal activity against Cydia pomonella (codling moth) at 40 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%)	Cydia pomonella	0.0
Insecticidal activity against Cydia pomonella (codling moth) at 80 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%)	Cydia pomonella	0.0
Insecticidal activity against Cydia pomonella (codling moth) at 40 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%)	Cydia pomonella	0.0
Insecticidal activity against Cydia pomonella (codling moth) at 20 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%)	Cydia pomonella	0.0
Antifeedant activity against Cydia pomonella (codling moth) at 80 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%)	Cydia pomonella	90.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 40 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%)	Cydia pomonella	83.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 20 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%)	Cydia pomonella	93.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 80 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%)	Cydia pomonella	90.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 40 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%)	Cydia pomonella	83.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 20 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%)	Cydia pomonella	96.7 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 80 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%)	Cydia pomonella	100.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 20 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%)	Cydia pomonella	60.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 40 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%)	Cydia pomonella	60.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 80 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%)	Cydia pomonella	90.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 40 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%)	Cydia pomonella	33.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 20 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%)	Cydia pomonella	20.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL54804
FDA SRS	28ZK7PR57S
PubChem	159516
SureChEMBL	SCHEMBL15020
ZINC	ZINC04097723

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).