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Sesamin

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Synopsis

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Chemistry

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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

Sesamin

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 Formula	C₂₀H₁₈O₆
Molecular Weight	354.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.4
Heavy Atom Count	26
Formal Charge	0
Complexity	482
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

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