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    Frangulin B

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 14101-04-3, Chembl496999, 8cik094kbu, Chebi:5168, C10349, 3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
    Molecular Formula
    C20H18O9
    Molecular Weight
    402.4  g/mol
    InChI Key
    AEQMIFRODRFTJF-SLFFLAALSA-N
    FDA UNII
    8CIK094KBU
    frangulin b is a natural product found in Rhamnus formosana and Rhamnus libanotica with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
    2.1.2 InChI
    InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
    2.1.3 InChI Key
    AEQMIFRODRFTJF-SLFFLAALSA-N
    2.1.4 Canonical SMILES
    CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O
    2.1.5 Isomeric SMILES
    CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8CIK094KBU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 14101-04-3

    2. Chembl496999

    3. 8cik094kbu

    4. Chebi:5168

    5. C10349

    6. 3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione

    7. 6-o-(d-apiofuranosyl)-1,6,8-trihydroxy-3-methylanthraquinone

    8. Ac1l9dbz

    9. Unii-8cik094kbu

    10. Einecs 237-953-9

    11. Frangulinb

    12. Frangulin B [mi]

    13. Surecn1426453

    14. Schembl1426453

    15. Frangulin B, Analytical Standard

    16. Dtxsid80930972

    17. Chebi:601858

    18. Zinc4098675

    19. 3-(d-apio-beta-d-furanosyloxy)-1,8-dihydroxy-6-methylanthraquinone

    20. Bdbm50269014

    21. Mfcd00016362

    22. Akos015914181

    23. A807715

    24. Q27106674

    25. 9,10-anthracenedione,3-(d-apio-b-d-furanosyloxy)-1,8-dihydroxy-6-methyl-

    26. 9,10-anthracenedione, 3-(d-apio-.beta.-d-furanosyloxy)-1,8-dihydroxy-6-methyl-

    27. 3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,8-dihydroxy-6-methyl-anthracene-9,10-dione

    28. 3-[(2s,3r,4r)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-methyl-1,8-bis(oxidanyl)anthracene-9,10-dione

    29. 3-[[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione

    30. 3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,8-dihydroxy-6-methylanthracene-9,10-dione

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 402.4 g/mol
    Molecular Formula C20H18O9
    XLogP31.3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass402.09508215 g/mol
    Monoisotopic Mass402.09508215 g/mol
    Topological Polar Surface Area154 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity668
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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