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    Pregnenolone

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 145-13-1, Arthenolone, 3beta-hydroxypregn-5-en-20-one, Pregnetan, Pregneton, Pregnolon
    Molecular Formula
    C21H32O2
    Molecular Weight
    316.5  g/mol
    InChI Key
    ORNBQBCIOKFOEO-QGVNFLHTSA-N
    FDA UNII
    73R90F7MQ8
    A 21-carbon steroid, derived from CHOLESTEROL and found in steroid hormone-producing tissues. Pregnenolone is the precursor to GONADAL STEROID HORMONES and the adrenal CORTICOSTEROIDS.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
    2.1.2 InChI
    InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
    2.1.3 InChI Key
    ORNBQBCIOKFOEO-QGVNFLHTSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
    2.1.5 Isomeric SMILES
    CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    73R90F7MQ8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5 Pregnen 3 Beta Ol 20 One

    2. 5-pregnen-3-beta-ol-20-one

    2.3.2 Depositor-Supplied Synonyms

    1. 145-13-1

    2. Arthenolone

    3. 3beta-hydroxypregn-5-en-20-one

    4. Pregnetan

    5. Pregneton

    6. Pregnolon

    7. Prenolon

    8. Regnosone

    9. Skinostelon

    10. Enelone

    11. 5-pregnen-3beta-ol-20-one

    12. Natolone

    13. Bina-skin

    14. Delta5-pregnenolone

    15. 5-pregnen-3-beta-ol-20-one

    16. (3beta)-3-hydroxypregn-5-en-20-one

    17. 5-pregnenolone

    18. 3-beta-hydroxypregn-5-en-20-one

    19. Nsc 1616

    20. Prestwick_859

    21. Pregn-5-en-20-one, 3-hydroxy-, (3beta)-

    22. Prestwick3_000546

    23. Pregnenolone (jan/inn)

    24. Pregn-5-en-20-one, 3beta-hydroxy-

    25. 3b-hydroxy-5-pregnen-20-one

    26. 1-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone

    27. Pregn-5-en-20-one, 3-hydroxy-, (3b)-

    28. Pregn-5-ene-3beta-ol-20-one

    29. Chebi:16581

    30. 73r90f7mq8

    31. 3.beta.-hydroxypregn-5-en-20-one

    32. 3beta-hydroxy-5-pregnen-20-one

    33. Dsstox_cid_16541

    34. Dsstox_rid_79287

    35. Dsstox_gsid_36541

    36. 5-pregnen-3beta;-ol-20-one

    37. Pregnenolona

    38. Pregnenolonum

    39. Pregnenolone [inn:ban]

    40. Pregnenolonum [inn-latin]

    41. Pregnenolona [inn-spanish]

    42. Plo

    43. Smr000112161

    44. .delta.5-pregnenolone

    45. Pregnenolone (3beta-hydroxypregn-5-en-20-one)

    46. Sr-05000002128

    47. Einecs 205-647-4

    48. 3-hydroxypregn-5-en-20-one

    49. 5-pregnen-3.beta.-ol-20-one

    50. Pregnolone

    51. Nsc-1616

    52. Unii-73r90f7mq8

    53. Nsc-18158

    54. Pregn-5-en-20-one, 3-hydroxy-, (3-beta)-

    55. Ncgc00163125-02

    56. Pregn-5-en-20-one, 3.beta.-hydroxy-

    57. Cas-145-13-1

    58. Pregn-5-en-20-one, 3-beta-hydroxy-

    59. Prestwick0_000546

    60. Prestwick1_000546

    61. Prestwick2_000546

    62. Spectrum5_002057

    63. Pregnenolone [mi]

    64. Pregnenolone [inn]

    65. Pregnenolone [jan]

    66. Bmse000476

    67. 5-pregnen-3b-ol-20-one

    68. Pregnenolone [vandf]

    69. Bidd:pxr0019

    70. Bspbio_000591

    71. Mls002153868

    72. Mls002207138

    73. Pregn-5-en-3b-ol-20-one

    74. Pregnenolone [who-dd]

    75. Schembl129572

    76. Pregn-5-ene-3b-ol-20-one

    77. Spbio_002512

    78. 3b-hydroxypregn-5-en-20-one

    79. Bpbio1_000651

    80. Chembl253363

    81. Gtpl2376

    82. Pregn-5-en-3beta-ol-20-one

    83. Dtxsid1036541

    84. Delta5-pregnen-3beta-ol-20-one

    85. 3beta-hydroxy-5-pregenen-20-one

    86. 3beta-hydroxy-5-pregnene-20-one

    87. 3beta-hydroxypregn-5-ene-20-one

    88. Hms1569n13

    89. Hms2090j15

    90. Hms2096n13

    91. Hms2268a04

    92. Hms3713n13

    93. Hms3884g16

    94. Delta5-pregenen-3beta-ol-20-one

    95. Delta5-pregnene-3beta-ol-20-one

    96. 1-((3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethanone

    97. 1-[(3s,8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone

    98. Bcp23361

    99. Hy-b0151

    100. Zinc3861150

    101. Tox21_112011

    102. Tox21_302141

    103. Bdbm50375319

    104. Cmc_13393

    105. Lmst02030088

    106. Pregnenolone (progesterone Precursor)

    107. S1914

    108. 3beta-hydroxy-delta5-pregnen-20-one

    109. Akos015841076

    110. Akos015895418

    111. Tox21_112011_1

    112. (3b)-3-hydroxy-pregn-5-en-20-one

    113. Ccg-220546

    114. Cs-1970

    115. Db02789

    116. Ds-7794

    117. Pregnenolone 0.1 Mg/ml In Acetonitrile

    118. .delta.5-pregnen-3.beta.-ol-20-one

    119. 5-pregnen-3beta-ol-20-one, >=98%

    120. Ncgc00163125-03

    121. Ncgc00163125-04

    122. Ncgc00163125-06

    123. Ncgc00255436-01

    124. Ac-12806

    125. Ac-32630

    126. Bcp0726000217

    127. Pregn-5-n-20-ne, 3-ydroxy-, (3)-

    128. 3-hydroxypregn-5-en-20-one, (3.beta.)-

    129. 3.beta.-hydroxy-.delta.5-pregnen-20-one

    130. P0786

    131. 3beta-3-hydroxy-pregn-5-en-20-one

    132. (3alpha,8alpha)-3-hydroxypregn-5-en-20-one

    133. C01953

    134. D00143

    135. 17beta-[1-ketoethyl]-delta5-androsten-3beta-ol

    136. Pregn-5-en-20-one, 3-hydroxy-, (3.beta.)-

    137. 145p131

    138. Q412158

    139. J-008059

    140. Sr-05000002128-4

    141. Sr-05000002128-5

    142. .delta. Sup(5)-pregnen-3.beta.-ol-20-one

    143. Brd-k43880410-001-14-4

    144. 0f6367c4-e1fa-4aec-9846-7bcc5ada3417

    145. Pregn-5-en-20-one, 3-(3-carboxy-, (3.beta.)-

    146. 17.beta.-(1-ketoethyl)-.delta. Sup(5)-androsten-3.beta.-ol

    147. 1-((3s,8s,10r,13s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)-ethanone

    148. 1-((3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethan-1-one

    149. 1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16, 17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)]ethanone

    2.4 Create Date
    2005-06-01
    3 Chemical and Physical Properties
    Molecular Weight 316.5 g/mol
    Molecular Formula C21H32O2
    XLogP34.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass316.240230259 g/mol
    Monoisotopic Mass316.240230259 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity550
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Pregnenolone has known human metabolites that include 1-(3,16-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone, 2-Hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone, and Pregn-5-en-20-on-3b-yl sulfurate.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560