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Daidzin 6''-O-malonate

CAT: 1410-M22171-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Daidzin 6''-O-malonate may have anticancer activity.
CAS Number
124590-31-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
502.42
Molecular Formula
C24H22O12
Notes
Research use only, not for human use.
Receptor
ROS|Nrf2

Chemical Information

6''-O-Malonyldaidzin

Malonyldaidzin is a glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a malonate ester, a hydroxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a daidzein 7-O-beta-D-glucoside.

CAS Number124590-31-4
PubChem CID9913968
IUPAC Name3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
Molecular FormulaC24H22O12
Molecular Weight502.4
XLogP0.4
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity850
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
InChI
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1
InChIKey
MTXMHWSVSZKYBT-ASDZUOGYSA-N
Chemical Structure
2D Structure
2D structure of 6''-O-Malonyldaidzin
CAS: 124590-31-4
CID: 9913968
Formula: C24H22O12
MW: 502.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.4
XLogP30.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass502.11112613
Monoisotopic Mass502.11112613
Topological Polar Surface Area189 Ų
Heavy Atom Count36
Formal Charge0
Complexity850
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

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Alternative Products

CatalogName
TBW00945Daidzin 6''-O-malonate
TRC-D103540-100MGDaidzin 6''-O-Acetate
D1025-55ADaidzin (Daidzein 7-O-Glucoside, Daidzein-7-b-O-Glucopyranoside, _x000B_7- (b-D-glucopyranosyloxy) -3- (4-hydroxyphenyl) -4H-1-benzopyran-4-_x000B_one, Daidzoside, NPI 031D)
MBS655486-01Daidzin (Daidzein 7-O-Glucoside, Daidzein-7-b-O-Glucopyranoside,7-(b-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Daidzoside, NPI 031D)
AR-S10453-01Sissotrin 6''-O-malonate
TRC-G350035-250MGGenistin 6''-O-Malonate
TRC-G635425-100MGGlycitin 6''-O-Malonate
XF178882-01Formononetin 7-O-glucoside-6''-O-malonate
XB178881-01Biochanin A 7-O-glucoside 6''-O-malonate
TB0007Daidzin

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