NP-MRD: Showing NP-Card for 4alpha-hydroxyfriedel-1-en-3-one (NP0035591)

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Record Information

Version

2.0

Created at

2021-06-20 18:59:39 UTC

Updated at

2021-06-30 00:06:40 UTC

NP-MRD ID

NP0035591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4alpha-hydroxyfriedel-1-en-3-one

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1641916 belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 4alpha-hydroxyfriedel-1-en-3-one is found in Garcia parviflora. 4alpha-hydroxyfriedel-1-en-3-one was first documented in 2010 (Reyes, B. M., et al.). Based on a literature review very few articles have been published on CHEMBL1641916.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120593D          

 80 84  0  0  0  0            999 V2000
    3.9869   -3.1764    2.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.8859    3.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8197   -2.5531    5.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.1527    4.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0181   -4.3684    3.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0159   -3.1884    3.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6405   -3.0626    4.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5823    2.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1063   -3.0115    0.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7401   -1.5043    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8160   -0.7419    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.9754   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0668   -1.2090   -1.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8463   -1.0224   -3.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2780    0.3648   -3.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4278    1.4015   -3.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6027    2.4465   -4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0144    2.1044   -6.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2135   -0.6830   -5.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.5002   -0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0924    3.3678   -4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -0.0540   -6.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.8694   -5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.8789   -6.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.6272   -6.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.9278    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    2.5256   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9232    0.1429   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
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  4  2  1  0  0  0  0
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 28 27  1  0  0  0  0
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 14 13  1  0  0  0  0
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 13 12  1  0  0  0  0
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 25 12  1  0  0  0  0
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 22 20  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 31  6  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 25 26  1  1  0  0  0
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  2  3  1  0  0  0  0
 15 14  1  0  0  0  0
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 22 24  1  1  0  0  0
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 12 53  1  6  0  0  0
 28 73  1  0  0  0  0
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 27 71  1  0  0  0  0
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  9 48  1  0  0  0  0
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.9869   -3.1764    2.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.8859    3.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0181   -4.3684    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8160   -0.7419    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.9754   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2026    1.3101   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.7019   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.1429   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.2528    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.7631    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.2713    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.0363   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.9179    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.0531    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.8676    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.2361    4.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 31 32  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 32  1  0
 28 27  1  0
  2  1  1  6
 29 10  1  0
 31 78  1  1
 14 13  1  0
  6  7  1  1
 13 12  1  0
 10 11  1  1
 25 12  1  0
 15 22  1  0
 22 20  1  0
 29 31  1  0
 17 18  1  0
 10  9  1  0
 18 19  2  0
  9  8  1  0
 20 21  2  0
  8  6  1  0
 22 23  1  0
 31  6  1  0
 15 16  1  6
 17 15  1  0
 25 26  1  1
 17 25  1  0
  2  3  1  0
 15 14  1  0
 17 61  1  6
 25 27  1  0
 29 30  1  6
 20 19  1  0
 12 10  1  0
 22 24  1  1
 14 56  1  0
 14 57  1  0
 13 54  1  0
 13 55  1  0
 12 53  1  6
 28 73  1  0
 28 74  1  0
 27 71  1  0
 27 72  1  0
  9 48  1  0
  9 49  1  0
  8 46  1  0
  8 47  1  0
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
 32 79  1  0
 32 80  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 18 62  1  0
 19 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 24 67  1  0
M  END


  Mrv1652306202120593D          

 80 84  0  0  0  0            999 V2000
    3.9869   -3.1764    2.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.8859    3.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8197   -2.5531    5.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.1527    4.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0181   -4.3684    3.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0159   -3.1884    3.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6405   -3.0626    4.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5823    2.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1063   -3.0115    0.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7401   -1.5043    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8160   -0.7419    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.9754   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0668   -1.2090   -1.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8463   -1.0224   -3.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2780    0.3648   -3.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4278    1.4015   -3.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6850   -2.5162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6219    1.9897   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    2.4465   -4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.6835   -5.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.1044   -6.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.3523   -4.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8725    0.0684   -5.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.6830   -5.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.5002   -0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1559    1.6116   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    0.6470   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1715    0.1208    1.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7310   -1.3676    1.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7760   -2.1984    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.8239    2.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0746   -1.6561    3.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4959   -2.2630    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -3.8739    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -3.6475    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -3.3858    5.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -1.6695    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -2.3489    6.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -4.1225    5.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -5.0348    4.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -4.5912    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -5.2825    3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.7497    5.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.3159    4.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -4.0155    4.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -3.2975    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -4.6758    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -3.1821    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -3.6066    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    0.3047    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.1505    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.7862    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.6239   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -2.2345   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.5632   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.2052   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.8166   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    2.4231   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    1.1688   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    1.4094   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -0.0729   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.5695   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    3.3678   -4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -0.0540   -6.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.8694   -5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.8789   -6.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.6272   -6.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.9278    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    2.5256   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.3101   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.7019   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.1429   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.2528    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.7631    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.2713    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.0363   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.9179    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.0531    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.8676    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.2361    4.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 32  1  0  0  0  0
 28 27  1  0  0  0  0
  2  1  1  6  0  0  0
 29 10  1  0  0  0  0
 31 78  1  1  0  0  0
 14 13  1  0  0  0  0
  6  7  1  1  0  0  0
 13 12  1  0  0  0  0
 10 11  1  1  0  0  0
 25 12  1  0  0  0  0
 15 22  1  0  0  0  0
 22 20  1  0  0  0  0
 29 31  1  0  0  0  0
 17 18  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  2  0  0  0  0
  9  8  1  0  0  0  0
 20 21  2  0  0  0  0
  8  6  1  0  0  0  0
 22 23  1  0  0  0  0
 31  6  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 25 26  1  1  0  0  0
 17 25  1  0  0  0  0
  2  3  1  0  0  0  0
 15 14  1  0  0  0  0
 17 61  1  6  0  0  0
 25 27  1  0  0  0  0
 29 30  1  6  0  0  0
 20 19  1  0  0  0  0
 12 10  1  0  0  0  0
 22 24  1  1  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 12 53  1  6  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 24 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)C([H])=C([H])[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h9-10,20-22,32H,11-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
HVDFONKTLBTCGS-VAKVGTBTSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82243737986727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
7.288725476

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853739004207991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737574485854382

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.77939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    3.9869   -3.1764    2.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.8859    3.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8197   -2.5531    5.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.1527    4.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -4.3684    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -3.1884    3.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6405   -3.0626    4.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5823    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -3.0115    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.5043    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8160   -0.7419    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -0.9754   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0668   -1.2090   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.0224   -3.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    0.3648   -3.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4278    1.4015   -3.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6850   -2.5162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6219    1.9897   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    2.4465   -4.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.6835   -5.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.1044   -6.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.3523   -4.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8725    0.0684   -5.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.6830   -5.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.5002   -0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1559    1.6116   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7294   -1.8239    2.8924 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0746   -1.6561    3.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -2.2630    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -3.8739    3.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -3.6475    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -3.3858    5.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -1.6695    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -2.3489    6.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -4.1225    5.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4898   -5.2825    3.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.7497    5.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.3159    4.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -4.0155    4.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -3.2975    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -4.6758    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -3.1821    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -3.6066    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    0.3047    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.1505    2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.7862    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.6239   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -2.2345   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -0.5632   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -1.2052   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -1.8166   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064    2.4231   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    1.1688   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    1.4094   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -0.0729   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.5695   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    3.3678   -4.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395   -0.0540   -6.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.8694   -5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    0.8789   -6.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.6272   -6.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    1.9278    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    2.5256   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.3101   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.7019   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.1429   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.2528    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.7631    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.2713    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.0363   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.9179    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -1.0531    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.8676    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -1.2361    4.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 31 32  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 32  1  0
 28 27  1  0
  2  1  1  6
 29 10  1  0
 31 78  1  1
 14 13  1  0
  6  7  1  1
 13 12  1  0
 10 11  1  1
 25 12  1  0
 15 22  1  0
 22 20  1  0
 29 31  1  0
 17 18  1  0
 10  9  1  0
 18 19  2  0
  9  8  1  0
 20 21  2  0
  8  6  1  0
 22 23  1  0
 31  6  1  0
 15 16  1  6
 17 15  1  0
 25 26  1  1
 17 25  1  0
  2  3  1  0
 15 14  1  0
 17 61  1  6
 25 27  1  0
 29 30  1  6
 20 19  1  0
 12 10  1  0
 22 24  1  1
 14 56  1  0
 14 57  1  0
 13 54  1  0
 13 55  1  0
 12 53  1  6
 28 73  1  0
 28 74  1  0
 27 71  1  0
 27 72  1  0
  9 48  1  0
  9 49  1  0
  8 46  1  0
  8 47  1  0
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
 32 79  1  0
 32 80  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 18 62  1  0
 19 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 24 67  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.987  -3.176   2.856  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.976  -2.886   3.982  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.820  -2.553   5.238  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.160  -4.153   4.269  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.018  -4.368   3.283  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.016  -3.188   3.218  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.641  -3.063   4.629  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.137  -3.582   2.246  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.106  -3.011   0.828  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.740  -1.504   0.764  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.816  -0.742   1.591  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.758  -0.975  -0.734  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.067  -1.209  -1.518  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.846  -1.022  -3.025  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.278   0.365  -3.426  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.428   1.401  -3.289  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.025   0.685  -2.516  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.622   1.990  -2.942  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.603   2.446  -4.201  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.071   1.684  -5.280  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.014   2.104  -6.435  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.775   0.352  -4.927  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.873   0.068  -5.965  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.214  -0.683  -5.088  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.232   0.500  -0.949  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.156   1.612  -0.389  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.139   0.647  -0.220  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.172   0.121   1.225  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.731  -1.368   1.368  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.776  -2.198   0.577  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.729  -1.824   2.892  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.075  -1.656   3.673  0.00  0.00           C+0
HETATM   33  H   UNK     0       4.496  -2.263   2.530  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.763  -3.874   3.196  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.523  -3.648   1.989  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.480  -3.386   5.507  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.446  -1.670   5.069  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.181  -2.349   6.105  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.759  -4.122   5.289  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.814  -5.035   4.250  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.422  -4.591   2.292  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.490  -5.282   3.587  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.071  -2.750   5.399  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.443  -2.316   4.628  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.080  -4.016   4.946  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.102  -3.297   2.685  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.207  -4.676   2.168  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.104  -3.182   0.410  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.429  -3.607   0.206  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.570   0.305   1.755  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.964  -1.151   2.592  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.795  -0.786   1.104  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.046  -1.624  -1.261  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.422  -2.235  -1.385  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.875  -0.563  -1.167  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.801  -1.205  -3.534  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.169  -1.817  -3.363  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.106   2.423  -3.510  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.255   1.169  -3.967  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.878   1.409  -2.298  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.737  -0.073  -2.763  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.169   2.570  -2.204  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.092   3.368  -4.493  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.440  -0.054  -6.965  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.395  -0.869  -5.753  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.604   0.879  -6.032  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.536  -0.627  -6.007  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.869   1.928   0.618  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.109   2.526  -0.990  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.203   1.310  -0.330  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.440   1.702  -0.189  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.923   0.143  -0.798  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.201   0.253   1.577  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.566   0.763   1.873  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.661  -3.271   0.719  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.746  -2.036  -0.502  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.790  -1.918   0.872  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.097  -1.053   3.360  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.691  -0.868   3.233  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.778  -1.236   4.647  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4   32    1    3                                             
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    5    7    8   31                                             
CONECT    7    6   43   44   45                                             
CONECT    8    9    6   46   47                                             
CONECT    9   10    8   48   49                                             
CONECT   10   29   11    9   12                                             
CONECT   11   10   50   51   52                                             
CONECT   12   13   25   10   53                                             
CONECT   13   14   12   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   22   16   17   14                                             
CONECT   16   15   58   59   60                                             
CONECT   17   18   15   25   61                                             
CONECT   18   17   19   62                                                  
CONECT   19   18   20   63                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   15   20   23   24                                             
CONECT   23   22   64   65   66                                             
CONECT   24   22   67                                                       
CONECT   25   12   26   17   27                                             
CONECT   26   25   68   69   70                                             
CONECT   27   28   25   71   72                                             
CONECT   28   29   27   73   74                                             
CONECT   29   28   10   31   30                                             
CONECT   30   29   75   76   77                                             
CONECT   31   32   78   29    6                                             
CONECT   32   31    2   79   80                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    3.9869   -3.1764    2.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.8859    3.9817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8197   -2.5531    5.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -4.1527    4.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -4.3684    3.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -3.1884    3.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6405   -3.0626    4.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5823    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -3.0115    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -1.5043    0.7636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8160   -0.7419    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

(4S,4aS,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one

Traditional Name

(4S,4aS,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydropicen-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C(=O)C([H])=C([H])[C@@]2([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h9-10,20-22,32H,11-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1

InChI Key

HVDFONKTLBTCGS-VAKVGTBTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcia parviflora.	JEOL database	Reyes, B. M., et al, J. Nat. Prod. 73, 1739 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Acyloin
Tertiary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.31	ALOGPS
logP	7.29	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.78 m³·mol⁻¹	ChemAxon
Polarizability	53.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26380886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Reyes, B. M., et al. (2010). Reyes, B. M., et al, J. Nat. Prod. 73, 1739 (2010). J. Nat. Prod..

Showing NP-Card for 4alpha-hydroxyfriedel-1-en-3-one (NP0035591)

MOL for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

3D MOL for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

3D SDF for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

3D-SDF for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

PDB for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

3D PDB for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

SMILES for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

INCHI for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

Structure for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)

3D Structure for NP0035591 (4alpha-hydroxyfriedel-1-en-3-one)