NP-MRD: Showing NP-Card for 20(R)-Protopanaxatriol (NP0137853)

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Record Information

Version

2.0

Created at

2022-05-31 16:36:27 UTC

Updated at

2022-05-31 16:36:27 UTC

NP-MRD ID

NP0137853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20(R)-Protopanaxatriol

Description

Protopanaxatriol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 20(R)-Protopanaxatriol is found in Panax ginseng. Protopanaxatriol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

Protopanaxatriol
  Mrv1572001071617262D          

 86 89  0  0  1  0            999 V2000
    5.8269    1.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5413   -0.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1124   -0.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -1.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5413   -0.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -2.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8402   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.3539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3219   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.5908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5833   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5783    0.9770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8149   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -3.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8346    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9617    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2564    2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197   -0.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    0.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -2.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0200   -2.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9374    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0148    0.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    0.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149   -1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -1.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   -0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   -0.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753   -0.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653   -2.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860   -2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -1.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3042   -1.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.7891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -3.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -3.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -3.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -3.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -3.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -3.6698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176    2.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    1.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    1.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352    0.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432    1.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1483    1.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    3.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479    3.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4756    3.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8757    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5980    1.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 69  1  0  0  0  0
 16  2  1  6  0  0  0
  2 70  1  0  0  0  0
 23  3  1  1  0  0  0
  3 76  1  0  0  0  0
 24  4  1  6  0  0  0
  4 77  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  6  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 42  1  6  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
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 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
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 18 48  1  0  0  0  0
 19 25  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    8.1290    0.5993    1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -0.6691    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806   -1.9487    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6445    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    0.6297   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    0.9425   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.0040   -0.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6295   -0.2700   -1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -1.2165    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    0.6398   -0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1203    1.9788   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    1.9152   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.9706   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0938    1.6975    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2695    0.6074   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9571    0.4197    0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3160    2.1960   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    1.4182   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    0.3544   -0.8450 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9034   -0.7275    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6062   -2.5201   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -1.6371   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -0.4908    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2472   -1.5841    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -2.7287    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915   -0.5377    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -1.6501   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2868    0.1313   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278    1.6883   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.1515   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6115    1.3132    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0516    2.4010    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8657    2.9364   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.3626   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    1.6839   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.5198   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.0722   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.6636   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  6
 33 13  1  0
 13 14  1  1
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 15  1  0
 10  7  1  0
  7  9  1  1
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 15 16  1  0
 33 19  1  0
 15 13  1  0
 29 20  1  0
 17 60  1  0
 16 59  1  1
 18 61  1  0
 18 62  1  0
 19 63  1  1
 21 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  1
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  1
 30 80  1  6
 31 81  1  0
 32 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 10 50  1  1
 15 58  1  6
  9 49  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  6 44  1  0
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  5 42  1  0
  5 43  1  0
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

Protopanaxatriol
  Mrv1572001071617262D          

 86 89  0  0  1  0            999 V2000
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    2.0920   -2.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269   -1.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5413   -0.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1124   -0.8836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3617   -1.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5413   -0.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3550   -2.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8402   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    0.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3219   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.5908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5833   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8081   -2.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5783    0.9770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8149   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4479    3.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1206    4.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5980    1.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 69  1  0  0  0  0
 16  2  1  6  0  0  0
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 23  3  1  1  0  0  0
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 24  4  1  6  0  0  0
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 11 16  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 42  1  6  0  0  0
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 15 18  1  0  0  0  0
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 19 25  1  0  0  0  0
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 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 30  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  2  0  0  0  0
 31 80  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137853

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
SHCBCKBYTHZQGZ-DLHMIPLTSA-N

> <FORMULA>
C30H52O4

> <MOLECULAR_WEIGHT>
476.742

> <EXACT_MASS>
476.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.024171158630125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.223173007999998

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.641533261412235

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.207891487177147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838900955638488

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
138.82840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protopanaxatriol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Protopanaxatriol                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      10.877   2.201   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.524  -6.376   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.905  -4.810   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.610   1.345   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.877  -2.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.210  -1.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.543  -1.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.142  -2.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.210  -0.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.129  -4.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.902  -4.023   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.543  -0.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.668   0.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.877   0.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.668  -2.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.519  -4.836   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.689  -4.881   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.566  -0.879   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.714  -1.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.867  -3.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.737  -3.096   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.154  -0.890   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.242  -4.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.146   1.824   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.254  -2.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.924  -6.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.464  -6.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.625   3.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.682   2.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.132   3.605   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.610   5.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.117   5.386   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.595   6.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.145   4.240   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      10.677  -0.995   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      12.349   1.192   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.134  -5.343   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      11.237  -4.917   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      11.840  -3.845   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.216   0.788   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.603  -0.275   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      14.961   0.563   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      11.704   1.138   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.281  -2.992   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.495  -2.595   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.348  -5.309   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      15.276  -1.518   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      15.276  -0.241   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.343  -0.843   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.114  -0.819   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.135  -4.213   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.481  -4.330   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.598  -2.986   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.840  -3.423   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.064  -3.994   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.635  -2.770   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.108  -0.897   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.161   0.065   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.199  -0.883   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.418  -3.563   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.940  -1.473   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.313  -2.530   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.095  -5.743   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.639  -6.692   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.945  -7.036   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.289  -5.731   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.450  -7.046   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.753  -6.691   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.050   2.678   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.353  -6.850   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.593   4.242   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.679   3.422   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      12.979   3.210   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.775   2.599   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.386   1.395   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.080  -4.329   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      16.321   1.983   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      16.163   2.651   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      17.077   3.471   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      15.972   5.780   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      19.503   6.554   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      18.892   7.758   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      17.688   7.147   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      18.435   3.602   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      19.783   3.529   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      19.856   4.878   0.000  0.00  0.00           H+0
CONECT    1   14   69                                                       
CONECT    2   16   70                                                       
CONECT    3   23   76                                                       
CONECT    4   24   77                                                       
CONECT    5    6    7   11   20                                             
CONECT    6    5    9   15   21                                             
CONECT    7    5    8   12   35                                             
CONECT    8    7   10   19   22                                             
CONECT    9    6   13   14   36                                             
CONECT   10    8   16   17   37                                             
CONECT   11    5   16   38   39                                             
CONECT   12    7   14   40   41                                             
CONECT   13    9   18   24   42                                             
CONECT   14    1    9   12   43                                             
CONECT   15    6   18   44   45                                             
CONECT   16    2   10   11   46                                             
CONECT   17   10   23   26   27                                             
CONECT   18   13   15   47   48                                             
CONECT   19    8   25   49   50                                             
CONECT   20    5   51   52   53                                             
CONECT   21    6   54   55   56                                             
CONECT   22    8   57   58   59                                             
CONECT   23    3   17   25   60                                             
CONECT   24    4   13   28   29                                             
CONECT   25   19   23   61   62                                             
CONECT   26   17   63   67   68                                             
CONECT   27   17   64   65   66                                             
CONECT   28   24   30   71   72                                             
CONECT   29   24   73   74   75                                             
CONECT   30   28   31   78   79                                             
CONECT   31   30   32   80                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   81   82   83                                             
CONECT   34   32   84   85   86                                             
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

View in JSmol

Synonyms

Value	Source
Protopanaxatriol, (3beta,6alpha,12beta,20R)-isomer	MeSH

Chemical Formula

C₃₀H₅₂O₄

Average Mass

476.7420 Da

Monoisotopic Mass

476.38656 Da

IUPAC Name

(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

Traditional Name

protopanaxatriol

CAS Registry Number

1453-93-6

SMILES

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

InChI Identifier

InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1

InChI Key

SHCBCKBYTHZQGZ-DLHMIPLTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
20-hydroxysteroid
3-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	4.21	ALOGPS
logP	4.22	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.83 m³·mol⁻¹	ChemAxon
Polarizability	58.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Protopanaxatriol

METLIN ID

Not Available

PubChem Compound

9847853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 20(R)-Protopanaxatriol (NP0137853)

MOL for NP0137853 (20(R)-Protopanaxatriol)

3D MOL for NP0137853 (20(R)-Protopanaxatriol)

3D SDF for NP0137853 (20(R)-Protopanaxatriol)

3D-SDF for NP0137853 (20(R)-Protopanaxatriol)

PDB for NP0137853 (20(R)-Protopanaxatriol)

3D PDB for NP0137853 (20(R)-Protopanaxatriol)

SMILES for NP0137853 (20(R)-Protopanaxatriol)

INCHI for NP0137853 (20(R)-Protopanaxatriol)

Structure for NP0137853 (20(R)-Protopanaxatriol)

3D Structure for NP0137853 (20(R)-Protopanaxatriol)