PIPERNONALINE

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Search structure


Synonyms	Pipernonaline
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	PKLGRWSJBLGIBF-JMQWPVDRSA-N
Smiles	O=C(\C=C\CCCC\C=C\c1ccc2OCOc2c1)N3CCCCC3
InChI	InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H27NO3
Molecular Weight	341.44
AlogP	4.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	38.77
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Blumeria graminis infected barley assessed as reduction in powdery mildew disease at 250 mg/l applied for 1 day prior to infection relative to untreated control	Blumeria graminis	0.0 %
Fungicidal activity against Blumeria graminis infected barley assessed as reduction in powdery mildew disease at 500 mg/l applied for 1 day prior to infection relative to untreated control	Blumeria graminis	0.0 %
Fungicidal activity against Blumeria graminis infected barley assessed as reduction in powdery mildew disease at 1000 mg/l applied for 1 day prior to infection relative to untreated control	Blumeria graminis	0.0 %
Fungicidal activity against Puccinia recondita infected wheat assessed as reduction in wheat leaf rust disease at 250 mg/l applied for 1 day prior to infection relative to untreated control	Puccinia recondita	80.0 %
Fungicidal activity against Puccinia recondita infected wheat assessed as reduction in wheat leaf rust disease at 500 mg/l applied for 1 day prior to infection relative to untreated control	Puccinia recondita	91.0 %
Fungicidal activity against Puccinia recondita infected wheat assessed as reduction in wheat leaf rust disease at 1000 mg/l applied for 1 day prior to infection relative to untreated control	Puccinia recondita	100.0 %
Fungicidal activity against Phytophthora infestans infected tomato assessed as reduction in tomato late blight disease at 250 mg/l applied for 1 day prior to infection relative to untreated control	Phytophthora infestans	55.0 %
Fungicidal activity against Phytophthora infestans infected tomato assessed as reduction in tomato late blight disease at 500 mg/l applied for 1 day prior to infection relative to untreated control	Phytophthora infestans	80.0 %
Fungicidal activity against Phytophthora infestans infected tomato assessed as reduction in tomato late blight disease at 1000 mg/l applied for 1 day prior to infection relative to untreated control	Phytophthora infestans	91.0 %
Fungicidal activity against Botryotinia fuckeliana infected cucumber assessed as reduction in cucumber gray mold disease at 250 mg/l applied for 1 day prior to infection relative to untreated control	Botryotinia fuckeliana	0.0 %
Fungicidal activity against Botryotinia fuckeliana infected cucumber assessed as reduction in cucumber gray mold disease at 500 mg/l applied for 1 day prior to infection relative to untreated control	Botryotinia fuckeliana	0.0 %
Fungicidal activity against Botryotinia fuckeliana infected cucumber assessed as reduction in cucumber gray mold disease at 1000 mg/l applied for 1 day prior to infection relative to untreated control	Botryotinia fuckeliana	0.0 %
Fungicidal activity against Rhizoctonia solani infected rice assessed as reduction in rice sheath blight disease at 250 mg/l applied for 1 day prior to infection relative to untreated control	Rhizoctonia solani	0.0 %
Fungicidal activity against Rhizoctonia solani infected rice assessed as reduction in rice sheath blight disease at 500 mg/l applied for 1 day prior to infection relative to untreated control	Rhizoctonia solani	0.0 %
Fungicidal activity against Rhizoctonia solani infected rice assessed as reduction in rice sheath blight disease at 1000 mg/l applied for 1 day prior to infection relative to untreated control	Rhizoctonia solani	35.0 %
Fungicidal activity against Magnaporthe grise infected rice assessed as reduction in rice blast disease at 250 mg/l applied for 1 day prior to infection relative to untreated control	Magnaporthe grisea	26.0 %
Fungicidal activity against Magnaporthe grisea infected rice assessed as reduction in rice blast disease at 500 mg/l applied for 1 day prior to infection relative to untreated control	Magnaporthe grisea	51.0 %
Fungicidal activity against Magnaporthe grisea infected rice assessed as reduction in rice blast disease at 1000 mg/l applied for 1 day prior to infection relative to untreated control	Magnaporthe grisea	71.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL450332
PubChem	9974595
ZINC	ZINC14658236

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).