4-HYDROXYCOUMARINS

/static/temp/default.svg

Search structure


Synonyms	4-Hydroxycoumarin
UNII	X954ZLL2RD
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	VXIXUWQIVKSKSA-UHFFFAOYSA-N
Smiles	OC1=CC(=O)Oc2ccccc12
InChI	InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H6O3
Molecular Weight	162.14
AlogP	1.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	46.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity	Reference
Stimulation of Diaporthe ampelina growth at 30 to 300 uM after 120 hr by microplate photometric analysis	Diaporthe ampelina	None
Stimulation of Phomopsis obscurans growth at 30 to 300 uM after 120 hr by microplate photometric analysis	Phomopsis obscurans	None
Stimulation of Botryotinia fuckeliana growth at 30 to 300 uM after 48 hr by microplate photometric analysis	Botryotinia fuckeliana	None
Stimulation of Colletotrichum gloeosporioides growth at 30 to 300 uM after 48 hr by microplate photometric analysis	Colletotrichum gloeosporioides	None
Stimulation of Colletotrichum acutatum growth at 30 uM after 48 hr by microplate photometric analysis	Colletotrichum acutatum	15.0 %
Antifungal activity against Aspergillus flavus LM 26 after 72 hr by broth microdilution method	Aspergillus flavus	2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus LM 210 after 72 hr by broth microdilution method	Aspergillus flavus	2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus ATCC 16013 after 72 hr by broth microdilution method	Aspergillus flavus	2048.0 ug.mL-1
Antifungal activity against Aspergillus flavus LM 247 after 72 hr by broth microdilution method	Aspergillus flavus	2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 40640 after 72 hr by broth microdilution method	Aspergillus fumigatus	2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 46913 after 72 hr by broth microdilution method	Aspergillus fumigatus	2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus IPP 210 after 72 hr by broth microdilution method	Aspergillus fumigatus	2048.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus ATCC 16913 after 72 hr by broth microdilution method	Aspergillus fumigatus	1.89		Antifungal activity against Aspergillus fumigatus ATCC 16913 after 72 hr by broth microdilution method	Aspergillus fumigatus	2048.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL301141
FDA SRS	X954ZLL2RD
PDB	4HC
PubChem	54682930
SureChEMBL	SCHEMBL131312
ZINC	ZINC18154848

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).