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    Flavocoxid

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Flavocoxid, Flexilerx, Baicalin / catechin, Catechin / baicalin, Baicalin mixture with catechin, Unii-kdq7f67cvt
    Molecular Formula
    C36H32O17
    Molecular Weight
    736.6  g/mol
    InChI Key
    RUHBLVMPEWOINY-SGEIIMTNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    2.1.2 InChI
    InChI=1S/C21H18O11.C15H14O6/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-7,16-19,21,23-27H,(H,28,29);1-5,13,15-20H,6H2/t16-,17-,18+,19-,21+;13-,15+/m00/s1
    2.1.3 InChI Key
    RUHBLVMPEWOINY-SGEIIMTNSA-N
    2.1.4 Canonical SMILES
    C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
    2.1.5 Isomeric SMILES
    C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Flavocoxid

    2.2.2 Depositor-Supplied Synonyms

    1. Flavocoxid

    2. Flexilerx

    3. Baicalin / Catechin

    4. Catechin / Baicalin

    5. Baicalin Mixture With Catechin

    6. Unii-kdq7f67cvt

    7. Kdq7f67cvt

    8. 1206488-21-2

    2.3 Create Date
    2014-07-19
    3 Chemical and Physical Properties
    Molecular Weight 736.6 g/mol
    Molecular Formula C36H32O17
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count5
    Exact Mass736.16394955 g/mol
    Monoisotopic Mass736.16394955 g/mol
    Topological Polar Surface Area294 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1110
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2