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    Breviscapine

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 27740-01-8, Breviscapin, Scutellarein-7-glucuronide, Scutellarin b, Breviscapine, Scutellarein-7beta-d-glucuronoside
    Molecular Formula
    C21H18O12
    Molecular Weight
    462.4  g/mol
    InChI Key
    DJSISFGPUUYILV-ZFORQUDYSA-N
    FDA UNII
    16IGP0ML9A
    scutellarin is a natural product found in Scoparia dulcis, Sempervivum ruthenicum, and other organisms with data available.
    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-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
    2.1.3 InChI Key
    DJSISFGPUUYILV-ZFORQUDYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)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)C(=O)O)O)O)O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    16IGP0ML9A
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Beta-d-glucopyranosiduronic Acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl

    2. Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-d-glucopyranuronoside

    3. Scutellarein 7-beta-d-glucuronide

    4. Scutellarein 7-beta-d-glucuronoside

    5. Scutellarein 7-glucuronide

    6. Scutellarein 7-o-beta-d-glucuronide

    7. Scutellarein-7-o-beta-glucuronide

    8. Scutellarein-7-o-glucuronide

    9. Scutellarin B

    2.3.2 Depositor-Supplied Synonyms

    1. 27740-01-8

    2. Breviscapin

    3. Scutellarein-7-glucuronide

    4. Scutellarin B

    5. Breviscapine

    6. Scutellarein-7beta-d-glucuronoside

    7. 116122-36-2

    8. Scutellarein-7beta-d-glucuronide

    9. Scutellarein-7-o-beta-d-glucuronide

    10. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic Acid

    11. Scutellarein 7-o-glucuronide

    12. Scutellarein 7-o-beta-d-glucuronide

    13. 16igp0ml9a

    14. Beta-d-glucopyranosiduronic Acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl

    15. Chembl487805

    16. (2s,3s,4s,5r,6s)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic Acid

    17. Chebi:61278

    18. Scutellarein 7-glucuronide

    19. 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yl Beta-d-glucopyranosiduronic Acid

    20. 7-(beta-d-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4h-1-benzopyran-4-one

    21. 676536-34-8

    22. Unii-16igp0ml9a

    23. Dengzhanhua

    24. Scutellarine

    25. New-breviscapine

    26. Scutellarin,(s)

    27. (2s,3s,4s,5r,6s)-6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-chromen-7-yloxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic Acid

    28. Megxp0_000554

    29. Schembl4211849

    30. Scutellarin, Analytical Standard

    31. Dtxsid101336184

    32. S-7-g

    33. Bcp11536

    34. Flavone, 4',5,6,7-tetrahydroxy-, 7-beta-d-glucopyranuronoside

    35. Hy-n0751

    36. Bdbm50242284

    37. Mfcd01861503

    38. S3810

    39. Scutellarein Glucuronide [mi]

    40. Zinc21992916

    41. Akos016009652

    42. Ac-6073

    43. Ccg-269364

    44. Ccg-269365

    45. Cs-4273

    46. Ncgc00480778-01

    47. Scutellarein Glucuronide [who-dd]

    48. Bs-16838

    49. Scutellarein 7-.beta.-d-glucuronide

    50. Scutellarein 7-o-.beta.-glucuronide

    51. N1753

    52. Scutellarein 7-.beta.-d-glucuronoside

    53. Scutellarein 7-o-.beta.-d-glucuronide

    54. 740s018

    55. A819175

    56. Q410712

    57. Breviscapin;scutellarein-7-glucuronide;scutellarin B

    58. Q-100351

    59. Flavone, 4',5,6,7-tetrahydroxy-, 7-.beta.-d-glucopyranuronoside

    60. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7- Yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic Acid

    61. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic Acid

    62. (2s,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic Acid

    63. .beta.-d-glucopyranosiduronic Acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl

    64. 4h-1-benzopyran-4-one, 7-(.beta.-d-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-

    65. Glucopyranosiduronic Acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl, .beta.-d-

    66. Glucopyranosiduronic Acid, 5,6-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl, Beta-d-

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 462.4 g/mol
    Molecular Formula C21H18O12
    XLogP30.8
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count4
    Exact Mass462.07982601 g/mol
    Monoisotopic Mass462.07982601 g/mol
    Topological Polar Surface Area203 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity777
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1