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5，7-Dihydroxy-3'，4'，5'-trimethoxyflavone - ≥98%, high purity , CAS No.18103-42-9
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
O-methylated flavonoids
Intermediate Tree Nodes
Not available
Direct Parent
4'-O-methylated flavonoids
Alternative Parents
3'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Chromones Methoxybenzenes Anisoles Phenoxy compounds Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3p-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - Hydroxyflavonoid - Flavone - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Chromone - 1-benzopyran - Benzopyran - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.
External Descriptors
Flavones and Flavonols
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
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
INCHI
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3
InChIKey
CPCPHNWWTJLXKQ-UHFFFAOYSA-N
Smiles
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Isomeric SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Alternate CAS
18103-42-9
PubChem CID
5379265
NSC Number
123410
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
344.300 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
4
Exact Mass
344.09 Da
Monoisotopic Mass
344.09 Da
Topological Polar Surface Area
94.500 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
506.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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