ELLAGIC ACID

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Search structure


Synonyms	Benzoaric Acid Ellagic Acid
UNII	19YRN3ZS9P
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	AFSDNFLWKVMVRB-UHFFFAOYSA-N
Smiles	Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
InChI	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H6O8
Molecular Weight	302.19
AlogP	1.58
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	0.0
Polar Surface Area	133.52
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method	Ralstonia solanacearum	None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method	Ralstonia solanacearum	None
Inhibition of xanthine oxidase assessed as conversion of xanthine to uric acid incubated for 3 min	None	9300.0 nM
Antimicrobial activity against Candida albicans at 100 ug after 24 hr by disk diffusion method	Candida albicans	10.0 mm
Antimicrobial activity against Corynebacterium accolens at 100 ug after 24 hr by disk diffusion method	Corynebacterium accolens	12.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ug after 24 hr by disk diffusion method	Staphylococcus aureus	0.0 mm
Antimicrobial activity against Pectobacterium carotovorum at 100 ug after 24 hr by disk diffusion method	Pectobacterium carotovorum	15.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL6246
FDA SRS	19YRN3ZS9P
PDB	REF
PubChem	5281855
SureChEMBL	SCHEMBL20429
ZINC	ZINC03872446

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).