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Technical details about Hinokitiol, learn more about the structure, uses, toxicity, action, side effects and more

Hinokitiol

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

2 Suppliers, 1 JDMF, 1 Listed Suppliers

REF. STANDARDS & IMPURITIES

2 Analytical Solutions

2 Analytical Solutions

Hinokitiol
Chemistry
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1. Also known as: Beta-thujaplicin, 499-44-5, 4-isopropyltropolone, Hinokitol, Beta-thujaplicine, Isopropyltropolone

Molecular Formula

C₁₀H₁₂O₂

Molecular Weight

164.20 g/mol

InChI Key

FUWUEFKEXZQKKA-UHFFFAOYSA-N

FDA UNII

U5335D6EBI

hinokitiol is a natural product found in Chamaecyparis obtusa, Thujopsis dolabrata, and other organisms with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2.1.2 InChI

InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

2.1.3 InChI Key

FUWUEFKEXZQKKA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC(=O)C(=CC=C1)O

2.2 Other Identifiers

2.2.1 UNII

U5335D6EBI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one

2. 4-isopropyltropolone

3. Beta-thujaplicin

4. Beta-thujaplicin, Sodium Salt

2.3.2 Depositor-Supplied Synonyms

1. Beta-thujaplicin

2. 499-44-5

3. 4-isopropyltropolone

4. Hinokitol

5. Beta-thujaplicine

6. Isopropyltropolone

7. Thujaplicin, Beta

8. Tropolone, 4-isopropyl-

9. .beta.-thujaplicin

10. 2-hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one

11. Beta-isopropyltropolon

12. 2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-

13. Beta-isopropyltropolone

14. .beta.-isopropyltropolon

15. B-thujaplicin

16. 2-hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one

17. Nsc 18804

18. .beta.-thujaplicine

19. 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

20. Nsc18804

21. 2-hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one

22. 2-hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one

23. Chembl48310

24. Mls001048906

25. 2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one

26. Hinokitiol 4-isopropyltropolone

27. U5335d6ebi

28. Chebi:10447

29. Nsc-18804

30. Smr000387099

31. 2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-

32. Einecs 207-880-7

33. Brn 2045206

34. Unii-u5335d6ebi

35. Ss-thujaplicine

36. Ai3-28398

37. Beta -thujaplicin

38. Beta -thujaplicine

39. 6-isopropyl-tropolon

40. Thujaplicin, .beta.

41. 2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one

42. 4-isopropyl-tropolone

43. Beta -isopropyltropolon

44. Beta-thujaplicin, 99%

45. 4(6)-isopropyltropolone

46. Hinokitiol [inci]

47. Ncimech_000141

48. Cid_3611

49. Hinokitiol [who-dd]

50. Bspbio_001025

51. Kbiogr_000365

52. Kbioss_000365

53. 4-08-00-00488 (beilstein Handbook Reference)

54. Bidd:er0491

55. Schembl158795

56. Spectrum1505160

57. 2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one

58. Dtxsid6043911

59. Bdbm79632

60. Fuwuefkexzqkka-uhfffaoysa-

61. Kbio2_000365

62. Kbio2_002933

63. Kbio2_005501

64. Kbio3_000709

65. Kbio3_000710

66. Wln: L7vj Bq Dy1&1

67. .beta.-thujaplicin [mi]

68. Amy3994

69. Bio2_000343

70. Bio2_000823

71. Hms1362c07

72. Hms1792c07

73. Hms1990c07

74. Hms2269d23

75. Hms3403c07

76. Hy-b2230

77. Bbl036671

78. Bdbm50330794

79. Ccg-35378

80. Mfcd00040180

81. S4771

82. Stl559050

83. Zinc95911093

84. Akos015895184

85. Akos037515521

86. Cs-7724

87. Ks-5297

88. Idi1_002098

89. Qtl1_000044

90. Ncgc00094565-01

91. Ncgc00094565-02

92. Ncgc00094565-03

93. Ncgc00094565-04

94. Ncgc00094565-05

95. Ncgc00179338-01

96. Nci60_001565

97. Db-051705

98. Ft-0603426

99. H0142

100. C09904

101. C75327

102. D04876

103. Beta-thujaplicin, Saj Special Grade, >=99.0%

104. 2-hydroxy-4-isopropyl-2,6-cycloheptatrien-1-one

105. 2-hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone

106. 2-hydroxy-6-isopropyl-2,4,6-cycloheptene-1-one

107. 499h445

108. A923788

109. Sr-01000737397

110. 2,6-cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-

111. 2-hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one

112. J-521461

113. Q2705171

114. Sr-01000737397-2

115. 2-hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one

116. 2-hydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one

117. Brd-k37691127-001-02-2

118. 2-hydroxy-6-propan-2-yl-1-cyclohepta-2,4,6-trienone

119. 2-oxidanyl-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one

120. Z2671848059

121. 2,6-cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-

122. (2e,4z,6z)-2-hydroxy-4-isopropylcyclohepta-2,4,6-trienone

123. 2-hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9ci

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
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	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	280
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 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)

Iron Chelating Agents

Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems. (See all compounds classified as Iron Chelating Agents.)

Antineoplastic Agents, Phytogenic

Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity. (See all compounds classified as Antineoplastic Agents, Phytogenic.)

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