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Thymoquinone

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DEVELOPMENTS

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1 Drugs in Development

Synopsis

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Chemistry

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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

Thymoquinone

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 Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	164.083729621 g/mol
Monoisotopic Mass	164.083729621 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	293
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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 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.

Drugs in Development