2',4'-DIHYDROXYCHALCONE

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Search structure


Synonyms	(E)-2',4'-Dihydroxychalcone 2',4'-Dihydroxychalcone
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	JUMSUVHHUVPSOY-RMKNXTFCSA-N
Smiles	Oc1ccc(C(=O)\C=C\c2ccccc2)c(O)c1
InChI	InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H12O3
Molecular Weight	240.25
AlogP	3.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Fusarium equiseti (CE181) after 48 to 72 hr	Fusarium equiseti	25.0 ug.mL-1
Antifungal activity against Diaporthe longicolla CE117 after 48 to 72 hr	Diaporthe longicolla	3.12 ug.mL-1
Antifungal activity against Fusarium graminearum isolate CE169 after 48 to 72 hr	Fusarium graminearum	25.0 ug.mL-1
Antifungal activity against Fusarium graminearum isolate CE171 after 48 to 72 hr	Fusarium graminearum	25.0 ug.mL-1
Antifungal activity against Fusarium graminearum isolate CE135 after 48 to 72 hr	Fusarium graminearum	25.0 ug.mL-1
Antifungal activity against Fusarium graminearum isolate CE170 after 48 to 72 hr	Fusarium graminearum	25.0 ug.mL-1
Antifungal activity against Macrophomina phaseolina isolate CE173 after 48 to 72 hr	Macrophomina phaseolina	50.0 ug.mL-1
Antifungal activity against Colletotrichum truncatum CE175 after 48 to 72 hr	Colletotrichum truncatum	6.25 ug.mL-1
Antifungal activity against Alternaria alternata (CE172) after 48 to 72 hr	Alternaria alternata	25.0 ug.mL-1
Inhibition of Rattus norvegicus (rat) lens aldose reductase	Rattus norvegicus	1010.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL105310
PubChem	5376979
SureChEMBL	SCHEMBL127341
ZINC	ZINC04252553

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).