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2,2',4'-Trihydroxychalcone , CAS No.26962-50-5
Basic Description
Synonyms
2,2',4'-Trihydroxychalcone | (E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one | 1-(2,4-Dihydroxyphenyl)-3-(2-hydroxyphenyl)-2-propen-1-one | 2',4',2-Trihydroxychalcone | 2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)- | NSC63679
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Linear 1,3-diarylpropanoids
Subclass
Chalcones and dihydrochalcones
Intermediate Tree Nodes
Not available
Direct Parent
2'-Hydroxychalcones
Alternative Parents
Cinnamylphenols Hydroxycinnamic acids and derivatives Styrenes Resorcinols Benzoyl derivatives Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
2'-hydroxychalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Benzoyl - Resorcinol - Styrene - Aryl ketone - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
External Descriptors
Not available
Data sources
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
INCHI
InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+
InChIKey
MACMAADVRVVHBD-VMPITWQZSA-N
Smiles
C1=CC=C(C(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O
Isomeric SMILES
C1=CC=C(C(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
Molecular Weight
256.25
Reaxy-Rn
1884471
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884471&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
256.250 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
256.074 Da
Monoisotopic Mass
256.074 Da
Topological Polar Surface Area
77.800 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
339.000
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
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