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    Hinokitiol

    ACTIVE PHARMA INGREDIENTS

    ANALYTICAL

    PharmaCompass
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    2D Structure
    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 Weight 164.20 g/mol
    Molecular Formula C10H12O2
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass164.083729621 g/mol
    Monoisotopic Mass164.083729621 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity280
    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 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.)