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    6''-O-Acetyldaidzin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Daidzin 6''-o-acetate, 71385-83-6, 6-o-acetyldaidzin, 6"-o-acetyldaidzin, D36k493j05, [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
    Molecular Formula
    C23H22O10
    Molecular Weight
    458.4  g/mol
    InChI Key
    ZMOZJTDOTOZVRT-DODNOZFWSA-N
    FDA UNII
    D36K493J05
    6''-O-acetyldaidzin is a natural product found in Hibiscus syriacus, Glycine, and Glycine max with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
    2.1.2 InChI
    InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
    2.1.3 InChI Key
    ZMOZJTDOTOZVRT-DODNOZFWSA-N
    2.1.4 Canonical SMILES
    CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
    2.1.5 Isomeric SMILES
    CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    D36K493J05
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Daidzin 6''-o-acetate

    2. 71385-83-6

    3. 6-o-acetyldaidzin

    4. 6"-o-acetyldaidzin

    5. D36k493j05

    6. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl Acetate

    7. 3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl 6-o-acetyl-.beta.-d-glucopyranoside

    8. Unii-d36k493j05

    9. Dtxsid40991721

    10. Chebi:133395

    11. Hy-n4071

    12. Zinc15657708

    13. Akos030211060

    14. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-

    15. Daidzein 7-(6-o-acetyl-beta-d-glucoside)

    16. Cs-0030645

    17. W-203601

    18. Q27276030

    19. Acetyl Daidzin (constituent Of Soy Isoflavones) [dsc]

    20. 4h-1-benzopyran-4-one, 7-(6-o-acetyl-.beta.-d-glucopyranosyl)oxy-3-(4-hydroxyphenyl)-

    21. ((2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yloxy)tetrahydro-2h-pyran-2-yl)methyl Acetate

    22. 4h-1-benzopyran-4-one, 7-((6-o-acetyl-.beta.-d-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 458.4 g/mol
    Molecular Formula C23H22O10
    XLogP30.7
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count6
    Exact Mass458.12129689 g/mol
    Monoisotopic Mass458.12129689 g/mol
    Topological Polar Surface Area152 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity746
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1