HERNIARIN

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Search structure


Synonyms	7-Methoxy Coumarin 7-Methoxycoumarin Herniarin
UNII	DGK72G008A
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	LIIALPBMIOVAHH-UHFFFAOYSA-N
Smiles	COc1ccc2C=CC(=O)Oc2c1
InChI	InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H8O3
Molecular Weight	176.17
AlogP	1.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Antifeedant activity against Coptotermes formosanus assessed as mass loss of paper disc at 5 uM up to 14 days by no choice test (Rvb = 56.2 +/- 4.3%)	Coptotermes formosanus	3.5 %
Termiticidal activity against Coptotermes formosanus assessed as mortality at 5 uM up to 14 days by no choice test relative to control	Coptotermes formosanus	13.1 %
Stimulation of Diaporthe ampelina growth at 30 to 300 uM after 120 hr by microplate photometric analysis	Diaporthe ampelina	None
Stimulation of Botryotinia fuckeliana growth at 30 uM after 48 hr by microplate photometric analysis	Botryotinia fuckeliana	None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis	Botryotinia fuckeliana	None
Stimulation of Fusarium oxysporum growth at 30 uM after 48 hr by microplate photometric analysis	Fusarium oxysporum	None
Stimulation of Colletotrichum gloeosporioides growth at 30 to 300 uM after 48 hr by microplate photometric analysis	Colletotrichum gloeosporioides	None
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis	Colletotrichum fragariae	21.0 %
Stimulation of Colletotrichum acutatum growth at 30 uM after 48 hr by microplate photometric analysis	Colletotrichum acutatum	15.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL49732
FDA SRS	DGK72G008A
SureChEMBL	SCHEMBL61221
ZINC	ZINC00391177

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).