KOJIC ACID

/static/temp/default.svg

Search structure


Synonyms	5-Hydroxy-2-(hydroxymethyl)-4-pyrone Kojic acid
UNII	6K23F1TT52
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	BEJNERDRQOWKJM-UHFFFAOYSA-N
Smiles	OCC1=CC(=O)C(=CO1)O
InChI	InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H6O4
Molecular Weight	142.11
AlogP	-1.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	66.76
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	10.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of xanthine oxidase	None	1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol	Oryctolagus cuniculus	757000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase	Agaricus bisporus	93000.0 nM
Induction of cell cycle arrest in Homo sapiens (human) HeLa cells assessed as accumulation of cells at sub-G1 phase at 25 uM after 24 hr by propidium iodide staining based flow cytometry in presence of 50 uM CuCl2 (Rvb = 3.22%)	Homo sapiens	3.57 %
Antiproliferative activity against Homo sapiens (human) HeLa cells assessed as growth inhibition after 48 hr by MTT assay in presence of 50 uM CuCl2	Homo sapiens	None
Induction of cell cycle arrest in Homo sapiens (human) HeLa cells assessed as accumulation of cells at sub-G1 phase at 25 uM after 24 hr by propidium iodide staining based flow cytometry (Rvb = 3.41%)	Homo sapiens	2.16 %
Antiproliferative activity against Homo sapiens (human) HeLa cells assessed as growth inhibition at 25 uM after 48 hr by MTT assay in presence of 50 uM CuCl2	Homo sapiens	None
Antiproliferative activity against Homo sapiens (human) HeLa cells assessed as growth inhibition at 25 uM after 48 hr by MTT assay	Homo sapiens	None

Cross References

Resources	Reference
ChEMBL	CHEMBL287556
FDA SRS	6K23F1TT52
PDB	KOJ
PubChem	3840
SureChEMBL	SCHEMBL36895

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).