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3,4’,5,7-Tetrahydroxy-6-methoxyflaone 3-O-β-D-rutinoside - 98%, high purity , CAS No.403861-33-6
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
Flavonoid O-glycosides
Direct Parent
Flavonoid-3-O-glycosides
Alternative Parents
6-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Chromones Disaccharides O-glycosyl compounds Anisoles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives Oxanes Benzene and substituted derivatives Heteroaromatic compounds Vinylogous acids Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Flavonoid-3-o-glycoside - 6-methoxyflavonoid-skeleton - Hydroxyflavonoid - Flavone - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - O-glycosyl compound - Glycosyl compound - Disaccharide - Chromone - 1-benzopyran - Benzopyran - Anisole - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Ether - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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.
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-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
INCHI
InChI=1S/C28H32O16/c1-9-16(31)20(35)22(37)27(41-9)40-8-14-17(32)21(36)23(38)28(43-14)44-26-19(34)15-13(7-12(30)25(39-2)18(15)33)42-24(26)10-3-5-11(29)6-4-10/h3-7,9,14,16-17,20-23,27-33,35-38H,8H2,1-2H3/t9-,14+,16-,17+,20+,21-,22+,23+,27+,28-/m0/s1
InChIKey
FPVLVSUOCXHCMR-FPHOCJSOSA-N
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
PubChem CID
70694423
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
624.500 g/mol
XLogP3
-1.000
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
16
Rotatable Bond Count
7
Exact Mass
624.169 Da
Monoisotopic Mass
624.169 Da
Topological Polar Surface Area
255.000 Ų
Heavy Atom Count
44
Formal Charge
0
Complexity
1030.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
10
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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