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    Thymoquinone

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 98Xls

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    2D Structure
    Also known as: 490-91-5, Thymoquinon, P-cymene-2,5-dione, 2-isopropyl-5-methyl-1,4-benzoquinone, P-mentha-3,6-diene-2,5-dione, 2,5-cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
    Molecular Formula
    C10H12O2
    Molecular Weight
    164.20  g/mol
    InChI Key
    KEQHJBNSCLWCAE-UHFFFAOYSA-N
    FDA UNII
    O60IE26NUF
    thymoquinone is a natural product found in Ayapana triplinervis, Tetraclinis articulata, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
    2.1.2 InChI
    InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
    2.1.3 InChI Key
    KEQHJBNSCLWCAE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)C(=CC1=O)C(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    O60IE26NUF
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-isopropyl-5-methylbenzoquinone

    2. 2-methyl-5-isopropyl-p-benzoquinone

    3. Dihydrothymoquinone

    2.3.2 Depositor-Supplied Synonyms

    1. 490-91-5

    2. Thymoquinon

    3. P-cymene-2,5-dione

    4. 2-isopropyl-5-methyl-1,4-benzoquinone

    5. P-mentha-3,6-diene-2,5-dione

    6. 2,5-cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-

    7. 5-isopropyl-2-methyl-1,4-benzoquinone

    8. 2-isopropyl-5-methyl-p-benzoquinone

    9. 2-isopropyl-5-methylbenzoquinone

    10. 2-isopropyl-5-methylbenzo-1,4-quinone

    11. 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

    12. Nsc 2228

    13. 2-isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione

    14. 2-methyl-5-isopropyl-p-benzoquinone

    15. Nsc2228

    16. 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

    17. Nsc-2228

    18. 2-methyl-5-isopropyl-1,4-benzoquinone

    19. O60ie26nuf

    20. 2,5-cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-

    21. 5-isopropyl-2-methyl-p-benzoquinone

    22. 2-methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione

    23. 5-isopropyl-2-methyl-2,5-cyclohexadiene-1,4-dione

    24. Polythymoquinone

    25. Ccris 7152

    26. Einecs 207-721-1

    27. Brn 1939047

    28. Thymolquinone

    29. Thymoil

    30. Ai3-17758

    31. 4hco

    32. Mfcd00001602

    33. P-mentha-3,5-dione

    34. Spectrum_001237

    35. Specplus_000457

    36. Thymoquinone, >=98%

    37. Spectrum2_000700

    38. Spectrum3_001345

    39. Spectrum4_001895

    40. Spectrum5_000550

    41. Unii-o60ie26nuf

    42. Bspbio_003129

    43. Kbiogr_002455

    44. Kbioss_001717

    45. Divk1c_006553

    46. Schembl542535

    47. Thymoquinone [who-dd]

    48. Spbio_000859

    49. Chembl1672002

    50. Dtxsid9060079

    51. Kbio1_001497

    52. Kbio2_001717

    53. Kbio2_004285

    54. Kbio2_006853

    55. Kbio3_002349

    56. Thymoquinone, Analytical Standard

    57. Chebi:113532

    58. 2-methyl-5-iso-propylbenzoquinone

    59. Bdbm166686

    60. Zinc164367

    61. Bcp16946

    62. Hy-d0803

    63. Wln: L6v Dvj B1 Ey1&1

    64. 2,4-dione, 5-isopropyl-2-methyl-

    65. Ccg-40027

    66. S4761

    67. Akos003368628

    68. Ncgc00178250-01

    69. Ncgc00178250-05

    70. As-11327

    71. P-mentha-3,6-diene-2,5-dione (8ci)

    72. 2-isopropyl-5-methylbenzo-1,4-quinone #

    73. 2,4-dione, 2-methyl-5-(1-methylethyl)-

    74. Cs-0012226

    75. Ft-0612708

    76. T0795

    77. T72517

    78. A827656

    79. Sr-05000002192

    80. Q7799650

    81. Sr-05000002192-2

    82. W-202869

    83. Brd-k97566842-001-03-5

    84. Thymoquinone; 2-isopropyl-5-methylbenzo-1,4-quinone

    85. 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (f8)

    86. 2-methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 9ci

    87. Ethyl 2-hydroxy-5-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate;thymoquinon

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 164.20 g/mol
    Molecular Formula C10H12O2
    XLogP32
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass164.083729621 g/mol
    Monoisotopic Mass164.083729621 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity293
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Mechanism of Action

    Thymoquinone is a natural compound with widespread protective effects, including anti-oxidative, anti-inflammatory, immunomodulatory, anti-cancer, and anti-microbial. It is able to induce apoptosis, regulate pro- and anti- apopotitic genes, and inhibit cancer metastasis through JNK and p38 activation. Its anti-inflammatory effects are attributed to its inhibition of inflammatory cytokines and processes, including pathways associated with 5-LO, COX, and PGD2.