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    Sesamin

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 607-80-7, Fagarol, Sezamin, (+)-sesamin, Asarinin, D-(+)-sesamin
    Molecular Formula
    C20H18O6
    Molecular Weight
    354.4  g/mol
    InChI Key
    PEYUIKBAABKQKQ-AFHBHXEDSA-N
    FDA UNII
    S7946O4P76
    Sesamin is a natural product found in Pandanus boninensis, Podolepis rugata, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
    2.1.2 InChI
    InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
    2.1.3 InChI Key
    PEYUIKBAABKQKQ-AFHBHXEDSA-N
    2.1.4 Canonical SMILES
    C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
    2.1.5 Isomeric SMILES
    C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6
    2.2 Other Identifiers
    2.2.1 UNII
    S7946O4P76
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Asarinin

    2. Epi-sesamin

    3. Episesamin

    4. Sesamin, (1r-(1alpha,3aalpha,4alpha,6aalpha))-isomer

    5. Sesamin, (1r-(1alpha,3aalpha,4beta,6aalpha))-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. 607-80-7

    2. Fagarol

    3. Sezamin

    4. (+)-sesamin

    5. Asarinin

    6. D-(+)-sesamin

    7. D-sesamin

    8. Episesamin

    9. (+/-)-sesamin

    10. Sesamin Dl-form [mi]

    11. Sesamin, (+/-)-

    12. Pseudocubebin

    13. (+)-segamin

    14. Chebi:66470

    15. Fy3s29jvc9

    16. S7946o4p76

    17. 81602-22-4

    18. Pseudo Cubebin

    19. 1h,3h-furo(3,4-c)furan, Tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (1s,3ar,4s,6ar)-

    20. 1,3-benzodioxole, 5,5'-((1r,3as,4r,6as)-tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, Rel-

    21. 5-[(3s,3ar,6s,6ar)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

    22. L-sesamin

    23. Ai3-00811

    24. 5-[(3s,3ar,6s,6ar)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

    25. Smr000445559

    26. Sr-01000777562

    27. Nsc 36403

    28. Unii-fy3s29jvc9

    29. Fsesamin

    30. Nsc-36403

    31. Unii-s7946o4p76

    32. Sesamin (fagarol)

    33. Sesamin - Fagarol

    34. Sesamin,(s)

    35. Rel-(7s,7's8r,8'r)-sesamin

    36. Mfcd00216134

    37. Sesamin [mi]

    38. Sesamin [who-dd]

    39. Sesamin, Analytical Standard

    40. Schembl94517

    41. Sesamin D-form [mi]

    42. Mls000728578

    43. Mls002473316

    44. Chembl252915

    45. Sesamin, >=95%, Crystalline

    46. Sesamin, >=98% (hplc)

    47. Acon0_000323

    48. Acon1_002421

    49. Gtpl11372

    50. Dtxsid301030528

    51. Hms2232f11

    52. Hy-n0121

    53. Zinc1668768

    54. Bdbm50542904

    55. S2392

    56. Akos022168195

    57. Ccg-268081

    58. Dioxol-5-yl)hexahydrofuro[3,4-c]furan

    59. Ncgc00169864-01

    60. Ncgc00169864-02

    61. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-

    62. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-

    63. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1s-(1alpha,3a Alpha,4alpha,6a Alpha))-

    64. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diyl)bis-, (1s,3ar,4s,6ar)-

    65. As-13527

    66. Rel-(7s,7's,8r,8'r)-sesamin

    67. Cs-0007831

    68. (1s,3ar,4s,6ar)-1,4-di(benzo[d][1,3]

    69. 607s807

    70. A832882

    71. Q-100697

    72. Q3511416

    73. Sr-01000777562-3

    74. Sr-01000777562-4

    75. (1s,3ar,4s,6ar)-1,4-bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan

    76. (1s,3ar,4s,6ar)-1,4-di(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan

    77. 5,5'-(1s,3ar,4s,6ar)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxol)

    78. 5,5'-(1s,3ar,4s,6ar)-tetrahydro-1h,3h-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole)

    79. 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-1,3-benzodioxole

    80. Tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-1h,3h-furo(3,4-c)furan

    81. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-

    82. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)-(+/-)-

    83. 1,3-benzodioxole, 5,5'-(tetrahydro-1h,3h-furo(3,4-c)furan-1,4-diyl)bis-, (1s-(1.alpha.,3a .alpha.,4.alpha.,6a .alpha.))-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 354.4 g/mol
    Molecular Formula C20H18O6
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area55.4
    Heavy Atom Count26
    Formal Charge0
    Complexity482
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anticholesteremic Agents

    Substances used to lower plasma cholesterol levels. (See all compounds classified as Anticholesteremic Agents.)

    Antihypertensive Agents

    Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)