(-)-PIPERITONE


UNII	8GZY0Q0N20
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	YSTPAHQEHQSRJD-SECBINFHSA-N
Smiles	CC(C)[C@H]1CCC(=CC1=O)C
InChI	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H16O
Molecular Weight	152.23
AlogP	2.91
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Effect on deoxynivalenol synthetic pathway intermediates accumulation in Fusarium graminearum at 1000 uM by TLC analysis	Fusarium graminearum	None
Downregulation of Tri10 gene expression in Fusarium graminearum at 300 to 1000 uM measured after 72 hr by quantitative-RT-PCR analysis	Fusarium graminearum	None
Downregulation of Tri6 gene expression in Fusarium graminearum at 300 to 1000 uM measured after 72 hr by quantitative-RT-PCR analysis	Fusarium graminearum	None
Downregulation of Tri5 gene expression in Fusarium graminearum at 300 to 1000 uM measured after 72 hr by quantitative-RT-PCR analysis	Fusarium graminearum	None
Downregulation of Tri4 gene expression in Fusarium graminearum at 300 to 1000 uM measured after 72 hr by quantitative-RT-PCR analysis	Fusarium graminearum	None
Inhibition of deoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 152 ppm at 26.5 degC after 7 days by LC/MS analysis	Fusarium graminearum	25.0 %
Inhibition of deoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 5.7 ppm at 26.5 degC after 7 days by LC/MS analysis	Fusarium graminearum	20.0 %
Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in compound-pretreated rice solid culture medium at 26.5 degC after 7 days by LC/MS analysis	Fusarium graminearum	61.2 ppm
Growth inhibition of Fusarium graminearum assessed as mycelial weight at 26.5 degC after 7 days	Fusarium graminearum	None
Inhibition of 3-acetyldeoxynivalenol production by Fusarium graminearum in liquid culture at 26.5 degC after 7 days by thin layer chromatography	Fusarium graminearum	306000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2229207
FDA SRS	8GZY0Q0N20
PubChem	107561
SureChEMBL	SCHEMBL3508682
ZINC	ZINC14589006

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).