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MolPort-001-793-905

MolPort-001-793-905

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Analytical Solutions

2 Analytical Solutions

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Also known as: 500-38-9, Ndga, Dihydronorguaiaretic acid, Actinex, 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol, Nordihydroguairaretic acid

Molecular Formula

C₁₈H₂₂O₄

Molecular Weight

302.4 g/mol

InChI Key

HCZKYJDFEPMADG-UHFFFAOYSA-N

A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils.

1 2D Structure

MolPort-001-793-905

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

2.1.2 InChI

InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

2.1.3 InChI Key

HCZKYJDFEPMADG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (r*,s*)-4,4'-(2,3-dimethylbutane-1,4-diyl)bispyrocatechol

2. Acid, Meso-nordihydroguaiaretic

3. Actinex

4. Dihydronorguaiaretic Acid

5. Masoprocol

6. Meso Nordihydroguaiaretic Acid

7. Meso-nordihydroguaiaretic Acid

8. Nordihydroguaiaretic Acid, (r*,s*)-isomer

2.2.2 Depositor-Supplied Synonyms

1. 500-38-9

2. Ndga

3. Dihydronorguaiaretic Acid

4. Actinex

5. 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

6. Nordihydroguairaretic Acid

7. Norhydroguaiaretic Acid

8. Norguaiaretic Acid, Dihydro-

9. 1,2-benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-

10. Dinorguaiaretic Acid, Dihydro-

11. 4,4'-(2,3-dimethyltetramethylene)dipyrocatechol

12. Nsc 4291

13. 2,3-bis(3,4-dihydroxyphenylmethyl)butane

14. Nordihydroguaretic Acid

15. Pyrocatechol, 4,4'-(2,3-dimethyltetramethylene)di-

16. 4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol)

17. Chembl52

18. Nordihydroguaiaretic Acid (unspecified)

19. Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-

20. Mls000069451

21. Chebi:7625

22. Beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane

23. Nsc4291

24. Chx 100; Masoprocol; Meso-ndga

25. Nordihydroguaiaretate

26. 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane

27. Nsc682984

28. 4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol

29. 4,4'-(2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)

30. Smr000059049

31. Nordihydroguaiaretic Acid (ndga)

32. Nordihydroguiaretic Acid

33. Ccris 1399

34. Einecs 207-903-0

35. Norguaiaretic Acid, Dihydro

36. Nsc 682984

37. Ai3-23059

38. Ndga;masoprocol

39. Ncgc00015741-06

40. 2,3-dimethyl-1,4-bis(3,4-dihydroxyphenyl)butane

41. Mfcd00002206

42. Lox Inhibitor, N/a

43. Spectrum_001146

44. 4,4'-(2,3-dimethyl-1,4-butanediyl)bis(1,2-benzenediol)

45. Nordihydroguajaretic Acid

46. Spectrum5_000735

47. Dsstox_cid_2437

48. Cid_4534

49. Dsstox_rid_76590

50. Dsstox_gsid_22437

51. Oprea1_368609

52. Kbiogr_002349

53. Kbioss_001626

54. Kbioss_002352

55. Mls002153435

56. Mls006011710

57. Divk1c_000999

58. Schembl135976

59. Gtpl4265

60. Dtxsid5022437

61. Rel-4,4'-((2r,3s)-2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol)

62. Bdbm32020

63. Hczkyjdfepmadg-uhfffaoysa-

64. Hms503g19

65. Kbio1_000999

66. Kbio2_001626

67. Kbio2_002349

68. Kbio2_004194

69. Kbio2_004917

70. Kbio2_006762

71. Kbio2_007485

72. Kbio3_002828

73. Nordihydro Guaiaretic Acid-[d6]

74. 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-1,2-benzenediol

75. Ndga (nordihydroguaiaretic Acid)

76. Cmap_000026

77. Ninds_000999

78. Hms2232l16

79. Hms3370g10

80. Hms3649m15

81. Bcp08590

82. Hy-n0198

83. Tox21_302171

84. 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol

85. S3984

86. Stl570288

87. Akos003367978

88. Ccg-207935

89. Cs-1431

90. Sdccgsbi-0050852.p002

91. Idi1_000999

92. Ndga - Cas 500-38-9

93. Smp2_000272

94. 4,3-dimethyltetramethylene)dipyrocatechol

95. Ncgc00015741-04

96. Ncgc00015741-05

97. Ncgc00015741-08

98. Ncgc00015741-09

99. Ncgc00015741-13

100. Ncgc00089785-02

101. Ncgc00089785-03

102. Ncgc00255380-01

103. Ac-24202

104. As-58406

105. Cas-500-38-9

106. Nci60_003992

107. Wln: Qr Bq D1y1&y1&1r Cq Dq

108. Xn163193

109. D0800

110. Ft-0606781

111. Nordihydroguaiaretic Acid, >=97.0% (hplc)

112. .beta.,.delta.-bis(3,4-dihydroxyphenyl)butane

113. 4,3-dimethyl-1,4-butanediyl)bis(pyrocatechol)

114. F17140

115. N-8500

116. 1, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-

117. Pyrocatechol,4'-(2,3-dimethyltetramethylene)di-

118. 500n389

119. A913176

120. Butane,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-

121. Sr-01000003007

122. Q7050774

123. Sr-01000003007-2

124. Pyrocatechol,4'- (2,3-diemthyltetramethylene) Di-

125. 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol

126. .beta.,.gamma.-dimethyl-.alpha.,.delta.-bis(3,4-dihydroxyphenyl)butane

127. 4-[4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol

128. Nordihydroguaiaretic Acid, >=90% (hplc), From Larrea Divaricata (creosote Bush)

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂O₄
Molecular Weight	302.4 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	302.15180918 g/mol
Monoisotopic Mass	302.15180918 g/mol
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Cyclooxygenase Inhibitors

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes. (See all compounds classified as Cyclooxygenase Inhibitors.)

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.)

Lipoxygenase Inhibitors

Compounds that bind to and inhibit that enzymatic activity of LIPOXYGENASES. Included under this category are inhibitors that are specific for lipoxygenase subtypes and act to reduce the production of LEUKOTRIENES. (See all compounds classified as Lipoxygenase Inhibitors.)