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6"-O-Malonyldaidzin

CAT: 0804-HY-N4073-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N4073-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
6"-O-Malonyldaidzin is a malonylated isoflavone isolated from soybean seeds. 6"-O-Malonyldaidzin may has protective effect on eye[1][2].
CAS Number
124590-31-4
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/6-o-malonyldaidzin.html
Purity
98.35
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1C(C2=CC=C(O)C=C2)=COC3=CC(O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](COC(CC(O)=O)=O)O4)O)O)O)=CC=C13
Molecular Formula
C24H22O12
Molecular Weight
502.42
References & Citations
[1]Shigemitsu KUDOU, et al. Shigemitsu KUDOU, et al. Malonyl Isoflavone Glycosides in Soybean Seeds (Glycine max MERRILL) . Agric. BioI. Chem., 1991;55 (9), 2227-2233.|[2]Kang SW, et al. A standardized extract of Rhynchosia volubilis Lour. exerts a protective effect on benzalkonium chloride-induced mouse dry eye model. J Ethnopharmacol. 2018 Apr 6;215:91-100.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

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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