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liquiritigenin , CAS No.69097-97-8, Agonist of Estrogen receptor-β;Channel blocker of TRPM3
Basic Description
Synonyms
7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one | NCGC00247525-01 | DL-Liquiritigenin | CS-0145110 | MFCD00287289 | 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)- | SMR000470946 | MLS000697612 | (R/S)-Liquiritigenin | BD
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST, CHANNEL BLOCKER
Mechanism of action
Agonist of Estrogen receptor-β;Channel blocker of TRPM3
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Flavans
Intermediate Tree Nodes
Not available
Direct Parent
Flavanones
Alternative Parents
7-hydroxyflavonoids 4'-hydroxyflavonoids Chromones Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4'-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Flavanone - Chromone - Chromane - 1-benzopyran - Benzopyran - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as flavanones. These are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.
External Descriptors
a flavanone
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
7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
INCHI
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
InChIKey
FURUXTVZLHCCNA-UHFFFAOYSA-N
Smiles
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
Isomeric SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
PubChem CID
1889
Molecular Weight
256.26
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
256.250 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
256.074 Da
Monoisotopic Mass
256.074 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
335.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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