Canonical Smiles	C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)O)O
IUPAC Name	(E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one
InChIKey	FZQLEXXZAVVCCA-XCVCLJGOSA-N
INCHI	1S/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+
Isomeric SMILES	C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)O)O
PubChem CID	5467477
Molecular Weight	240.25

Documentation

Comprehensive hazard, handling, storage, and regulatory compliance document.

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Quick-reference summary of product specifications and applications.

Full quality attributes and acceptance criteria for this grade.

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids
Subclass	Chalcones and dihydrochalcones
Intermediate Tree Nodes	Not available
Direct Parent	Retrochalcones
Alternative Parents	Cinnamylphenols Hydroxycinnamic acids and derivatives Styrenes Benzoyl derivatives Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Retrochalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Benzoyl - Styrene - Aryl ketone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
External Descriptors	Chalcones and dihydrochalcones
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

F3 Tclin Tissue factor (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TYR Tclin Tyrosinase (717 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	240.250 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	240.079 Da
Monoisotopic Mass	240.079 Da
Topological Polar Surface Area	57.500 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	295.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1