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Fraxin - 98%, high purity , CAS No.524-30-1
Basic Description
Synonyms
7-Hydroxy-6-methoxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one | InChI=1/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Coumarin glycosides
Intermediate Tree Nodes
Not available
Direct Parent
Coumarin glycosides
Alternative Parents
Phenolic glycosides 7-hydroxycoumarins Hexoses O-glycosyl compounds 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Oxanes Heteroaromatic compounds Lactones Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin o-glycoside - Coumarin-8-o-glycoside - Phenolic glycoside - 7-hydroxycoumarin - Hexose monosaccharide - Hydroxycoumarin - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Monosaccharide - Oxane - Heteroaromatic compound - Lactone - Secondary alcohol - Acetal - Ether - Organoheterocyclic compound - Oxacycle - Polyol - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
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
Pubchem Sid
504763288
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763288
IUPAC Name
7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
INCHI
InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1
InChIKey
CRSFLLTWRCYNNX-QBNNUVSCSA-N
Smiles
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
Isomeric SMILES
COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Weight
370.31
Reaxy-Rn
31390639
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31390639&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
370.310 g/mol
XLogP3
-0.600
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
4
Exact Mass
370.09 Da
Monoisotopic Mass
370.09 Da
Topological Polar Surface Area
155.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
539.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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
Citations of This Product
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