HCC

2',4,4'-TRIHYDROXYCHALCONE

Created:	2000-09-27
Last modified:	2011-06-04

Find Related PDB Entry
6 entries where HCC is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	12

2D diagram of HCC

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2',4,4'-TRIHYDROXYCHALCONE
Systematic Name (OpenEye OEToolkits)	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Formula	C₁₅ H₁₂ O₄
Molecular Weight	256.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(O)cc1O)\C=C\c2ccc(O)cc2
SMILES	CACTVS	3.341	Oc1ccc(cc1)C=CC(=O)c2ccc(O)cc2O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O
Canonical SMILES	CACTVS	3.341	Oc1ccc(cc1)/C=C/C(=O)c2ccc(O)cc2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O
InChI	InChI	1.03	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
InChIKey	InChI	1.03	DXDRHHKMWQZJHT-FPYGCLRLSA-N

Drug Info: DrugBank

DrugBank ID	DB03285
Name	Isoliquiritigenin
Groups	experimental
Description	Isoliquiritigenin is a precursor to several flavonones in many plants.
Synonyms	4,2',4'-Trihydroxychalcone (E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propene-1-one 2',4,4'-Trihydroxychalcone Isoliquiritigenin trans-2',4,4'-trihydroxychalcone
Categories	Benzopyrans Chromones Enzyme Inhibitors Flavonoids Heterocyclic Compounds, Fused-Ring Ketones Plants Propiophenones Pyrans
CAS number	961-29-5

Related Resource References

Resource Name	Reference
Pharos	CHEMBL129795
PubChem	638278
ChEMBL	CHEMBL129795
ChEBI	CHEBI:310312, CHEBI:94010
CCDC/CSD	ULILOR, ULILOR01, EZAQED
COD	2229391, 7226987, 7226988

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.