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Neoisoliquiritin;isoneoliquiritin - 98%, high purity , CAS No.59122-93-9
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Flavonoid glycosides
Intermediate Tree Nodes
Not available
Direct Parent
Flavonoid O-glycosides
Alternative Parents
2'-Hydroxychalcones Cinnamylphenols Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides Hexoses Hydroxycinnamic acids and derivatives O-glycosyl compounds Styrenes Aryl ketones Benzoyl derivatives Phenoxy compounds Phenol ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Enones Vinylogous acids Acryloyl compounds Secondary alcohols Polyols Acetals Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Aldehydes Organic oxides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Flavonoid o-glycoside - 2'-hydroxychalcone - Linear 1,3-diarylpropanoid - Fatty acyl glycoside - Phenolic glycoside - Fatty acyl glycoside of mono- or disaccharide - Cinnamylphenol - Alkyl glycoside - Cinnamic acid or derivatives - Hexose monosaccharide - Hydroxycinnamic acid or derivatives - Glycosyl compound - O-glycosyl compound - Phenol ether - Styrene - Benzoyl - Aryl ketone - Phenoxy compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Oxane - Monosaccharide - Fatty acyl - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Vinylogous acid - Enone - Acryloyl-group - Secondary alcohol - Ketone - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
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.
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)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
INCHI
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
XQWFHGOIUZFQPJ-LXGDFETPSA-N
Smiles
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Alternate CAS
59122-93-9,23141-04-0
PubChem CID
5320092
MeSH Entry Terms
4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxo-1-propen-1-yl)phenyl beta-D-glucopyranoside;isoliquiritin;neoisoliquiritin;neoisoliquiritin, (E)-isomer
Molecular Weight
418.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
418.400 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
6
Exact Mass
418.126 Da
Monoisotopic Mass
418.126 Da
Topological Polar Surface Area
157.000 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
589.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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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