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Isoscoparin

CAT: 1299-RM-I312100-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I312100-02Size:25 mg
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CAS Number
20013-23-4
Synonyms
5,7-dihydroxy-2- (4-hydroxy-3-methoxyphenyl) -6- ((2S,3R,4R,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) -4H-chromen-4-one
Molecular Formula
C22H22O11
Molecular Weight
462.41
Target Alternative Name
Isoscoparin
Product Name Synonym
5,7-dihydroxy-2- (4-hydroxy-3-methoxyphenyl) -6- ((2S,3R,4R,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) -4H-chromen-4-one

Chemical Information

Isoscoparin

Isoscoparin is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a trihydroxyflavone and a monosaccharide derivative. It is functionally related to a 4',5,7-trihydroxy-3'-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate.

CAS Number20013-23-4
PubChem CID442611
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular FormulaC22H22O11
Molecular Weight462.4
XLogP0.2
Topological Polar Surface Area186
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity744
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
InChIKey
KOMUHHCFAXYRPO-DGHBBABESA-N
Chemical Structure
2D Structure
2D structure of Isoscoparin
CAS: 20013-23-4
CID: 442611
Formula: C22H22O11
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP30.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass462.11621151
Monoisotopic Mass462.11621151
Topological Polar Surface Area186 Ų
Heavy Atom Count33
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN1803-01Isoscoparin
371609Isoscoparin discontinued
HY-N5141-01Isoscoparin-2′′O-glucoside
TN8031-01Isoscoparin-7-O-glucoside
AB2210Isoscoparin-2”-β-D-glucopyranoside
M38561Isoscoparin 7-O-glucoside
TBW01013Isoscoparin-2''-β-D-glucopyranoside
MBS5760529Isoscoparin-2''-Beta-D-glucopyranoside
M31604-01Isoscoparin-2-Beta-D-glucopyranoside
XDA60525-01Isoscoparin-2-2-D-glucopyranoside

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