BENZOIC ACID

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Search structure


Synonyms	Acidum benzoicum Benzoate Benzoic Acid Benzoic acid Benzoic acid (e 210) Benzoicum acidum Dracylic acid E-210 E210 FEMA NO. 2131 INS NO.210 INS-210 Menno-florades NSC-149 Vevovitall Whitfield's
Status
Molecule Category	UNKNOWN
UNII	8SKN0B0MIM
EPA CompTox	DTXSID6020143


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WPYMKLBDIGXBTP-UHFFFAOYSA-N
Smiles	O=C(O)c1ccccc1
InChI	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H6O2
Molecular Weight	122.12
AlogP	1.38
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity	Reference
Inhibitory activity against murine gelatinase B at 5 mM was determined	None	5.0 %
In vitro inhibitory activity against H1N9 strain of Influenza neuraminidase (membrane) at 7 mM concentration	unidentified influenza virus	0.0 %
Inhibition of soybean 15-lipoxygenase	Glycine max	51.6 %
Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops flavoviridis venom-induced hemorrhagic lesion formation compound incubated with venom for 10 mins and administered subcutaneously measured after 24 hrs	Mus musculus	200.0 nM
Nematotoxic activity against freshly hatched Meloidogyne incognita J2 (root-knot nematode) isolated from tomato roots assessed as induction of nematode paralysis measured 24 hr after immersion in compound test solutions	Meloidogyne incognita	501.0 ug.mL-1
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol at IC50 concentration	Oryctolagus cuniculus	4.0 %
Inhibition of xanthine oxidase at IC50 concentration	None	9.0 %
Decrease in Lasiodiplodia theobromae ligninolytic enzyme production assessed as pectinase activity using pectin as substrate at 25 mM measured at 28 degC after 4 days	Lasiodiplodia theobromae	57.0 %
Decrease in Botryosphaeria dothidea ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 25 mM measured at 28 degC after 4 days	Botryosphaeria dothidea	96.0 %
Decrease in Lasiodiplodia theobromae ligninolytic enzyme production assessed as laccase activity using ABTS as substrate at 1 mM measured at 28 degC after 4 days	Lasiodiplodia theobromae	58.0 %
Decrease in Neofusicoccum ribis mycelium biomass production at 25 mM measured at 28 degC after 4 days by gravimetric analysis	Neofusicoccum ribis	50.0 %
Inhibition of mushroom tyrosinase using L-tyrosine as substrate at 100 uM preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis relative to control	Agaricus bisporus	12.7 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	33.07 %
Inhibition of NAPRT (unknown origin)	Homo sapiens	1.9 nM
Inhibition of human TAS2R39 expressed in HEK293 cells coexpressing G-protein at 10 mM assessed as reduction in epicatechin gallate-induced intracellular calcium release by Fluo-4-AM dye based fluorescence assay relative to control	Homo sapiens	20.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	7.99 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.19 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.19 %

Cross References

Resources	Reference
ChEBI	30746
ChEMBL	CHEMBL541
DrugBank	DB03793
DrugCentral	4664
FDA SRS	8SKN0B0MIM
Human Metabolome Database	HMDB0001870
KEGG	C00180
PDB	BEZ
PharmGKB	PA448578
PubChem	243
SureChEMBL	SCHEMBL1378
ZINC	ZINC000000001011

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).