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    Saponarin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 20310-89-8, Isovitexin-7-o-glucoside, Saponaretin-7-o-glucoside, Petrocomoside, Isovitexin-7-o-beta-d-glucopyranoside, Isovitexin 7-o-glucoside
    Molecular Formula
    C27H30O15
    Molecular Weight
    594.5  g/mol
    InChI Key
    HGUVPEBGCAVWID-KETMJRJWSA-N
    FDA UNII
    3081Z76OX9
    saponarin is a natural product found in Hibiscus syriacus, Moraea sisyrinchium, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    2.1.2 InChI
    InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
    2.1.3 InChI Key
    HGUVPEBGCAVWID-KETMJRJWSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    3081Z76OX9
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Apigenin 6-c-glucosyl-7-o-glucoside

    2.3.2 Depositor-Supplied Synonyms

    1. 20310-89-8

    2. Isovitexin-7-o-glucoside

    3. Saponaretin-7-o-glucoside

    4. Petrocomoside

    5. Isovitexin-7-o-beta-d-glucopyranoside

    6. Isovitexin 7-o-glucoside

    7. Apigenin 6-c-glucosyl-7-o-glucoside

    8. 3081z76ox9

    9. 4h-1-benzopyran-4-one, 6-.beta.-d-glucopyranosyl-7-(.beta.-d-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

    10. 5-hydroxy-2-(4-hydroxyphenyl)-6-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-4h-chromen-4-one

    11. Ac1l9b2g

    12. Unii-3081z76ox9

    13. Saponarin [mi]

    14. 7-o-glucosylisovitexin

    15. Isovitexin 7-glucoside

    16. Schembl2489122

    17. Chembl4640510

    18. Chebi:75439

    19. 7-o-(beta-d-glucosyl)isovitexin

    20. Dtxsid10174201

    21. Hy-n5083

    22. Zinc4097454

    23. Mfcd00238679

    24. Akos037514829

    25. Ccg-208416

    26. Apigenin-6-c-glucoside -7-o-glucoside

    27. Isovitexin 7-.beta.-d-glucoside

    28. 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

    29. 6-c-glucosyl-7-o-glucosylapigenin

    30. Cs-0032401

    31. Isovitexin 7-.beta.-d-glucopyranoside

    32. C08064

    33. Sr-05000002259

    34. Sr-05000002259-2

    35. Q63408652

    36. (1s)-1,5-anhydro-1-[7-(beta-d-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-6-yl]-d-glucitol

    37. 4h-1-benzopyran-4-one, 3-((6-o-(6-deoxy-beta-l-mannofuranosyl)-beta-o-galactofuranosyl)oxy)-7-((6-deoxy-beta-l-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-

    38. 5-hydroxy-2-(4-hydroxyphenyl)-6-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)-7-((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-4h-chromen-4-one

    39. 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

    40. 6-.beta.-d-glucopyranosyl-7-(.beta.-d-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 594.5 g/mol
    Molecular Formula C27H30O15
    XLogP3-1.6
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count6
    Exact Mass594.15847025 g/mol
    Monoisotopic Mass594.15847025 g/mol
    Topological Polar Surface Area256 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity971
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1