NP-MRD: Showing NP-Card for punicanolic acid (NP0037599)

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Record Information

Version

2.0

Created at

2021-06-20 20:29:13 UTC

Updated at

2021-06-30 00:09:53 UTC

NP-MRD ID

NP0037599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

punicanolic acid

Provided By

JEOL Database JEOL Logo

Description

Punicanolic acid, also known as punicanolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. punicanolic acid is found in Punica granatum and Punica granatum LINN. . punicanolic acid was first documented in 2008 (PMID: 18981621). Based on a literature review a small amount of articles have been published on Punicanolic acid (PMID: 29183124) (PMID: 28074390).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122293D          

 84 88  0  0  0  0            999 V2000
   -2.8118    5.5366    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.7426    2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4565    3.5774    2.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9157    2.3598    1.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7137    2.7322    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1733    1.5414   -0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0286    0.5893   -1.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4158   -0.5148   -2.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5961   -1.4028   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    0.2057   -3.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6845   -1.4835   -4.9786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8898   -2.3458   -6.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0295    2.5136   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  3 26  1  0  0  0  0
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 14 16  1  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
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   -2.4976    4.7426    2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3290   -1.3378    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.6304    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.1922    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.1709    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    2.5136   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    3.0515    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    1.5529   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.2665    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.3813    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.6681    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    2.7006    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.9478    5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.6405    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    3.6845    5.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    5.8521    5.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    4.5961    5.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    7.3503    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    6.1158    4.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    7.3576    4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    7.2731    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  6
 32 33  1  0
  7  6  1  0
 26 27  1  1
 20 22  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 11 12  1  0
 22 23  1  6
 12 13  1  0
 14 15  1  1
  8  9  1  1
 11 10  1  0
 20 21  1  1
 12 14  1  0
  4 22  1  0
 14 17  1  0
  8 10  1  0
  8 17  1  0
  4  3  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  3 26  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 20  1  0
  3  2  1  0
 26 30  1  0
 14 16  1  0
 30 31  1  0
 27 28  2  0
 31 32  1  0
 27 29  1  0
 32  2  1  0
  2  1  1  0
 13 54  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 10 49  1  0
 10 50  1  0
 17 61  1  6
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  6
 23 69  1  0
 23 70  1  0
 23 71  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 21 66  1  0
 21 67  1  0
 21 68  1  0
  4 40  1  1
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
  3 39  1  6
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
  2 38  1  1
 34 84  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 29 76  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306202122293D          

 84 88  0  0  0  0            999 V2000
   -2.8118    5.5366    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.7426    2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4565    3.5774    2.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9157    2.3598    1.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7137    2.7322    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1733    1.5414   -0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0286    0.5893   -1.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4158   -0.5148   -2.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5961   -1.4028   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    0.2057   -3.4967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9711   -0.7091   -4.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6845   -1.4835   -4.9786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8898   -2.3458   -6.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776   -2.2936   -3.7501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0349   -3.5525   -3.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -2.8081   -4.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.3242   -2.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5036   -1.9438   -1.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1129   -0.8544   -0.2325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2749    0.0882    0.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2128   -0.7561    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.3862    1.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3501    2.1624    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    0.9442    2.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3678    2.0936    3.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407    2.9883    3.6321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8683    2.1802    4.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845    2.2611    4.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    1.3606    5.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    4.1066    4.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4297    5.0930    4.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0170    5.7625    3.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1577    6.6900    4.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    6.5755    3.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    5.1785    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    6.6004    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    5.4808    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    4.2869    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    4.0852    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.7878    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    3.2331    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    3.4209   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.9488   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.0134   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    1.2153   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.3093   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -1.7390   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.8721   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    1.0062   -3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    0.6899   -3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.0994   -5.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -1.3982   -4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.7650   -5.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.7927   -6.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -4.0597   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -4.2810   -4.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -3.3378   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -3.3500   -5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -3.5023   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -1.9790   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.5609   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -2.6692   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -2.4966   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -0.2834   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.3378    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.6304    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.1922    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.1709    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    2.5136   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    3.0515    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    1.5529   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.2665    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.3813    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.6681    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    2.7006    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.9478    5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.6405    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    3.6845    5.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    5.8521    5.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    4.5961    5.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    7.3503    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    6.1158    4.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    7.3576    4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    7.2731    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  6  0  0  0
 32 33  1  0  0  0  0
  7  6  1  0  0  0  0
 26 27  1  1  0  0  0
 20 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
  8  9  1  1  0  0  0
 11 10  1  0  0  0  0
 20 21  1  1  0  0  0
 12 14  1  0  0  0  0
  4 22  1  0  0  0  0
 14 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  4  3  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
  3  2  1  0  0  0  0
 26 30  1  0  0  0  0
 14 16  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  2  0  0  0  0
 31 32  1  0  0  0  0
 27 29  1  0  0  0  0
 32  2  1  0  0  0  0
  2  1  1  0  0  0  0
 13 54  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 17 61  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  6  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
  4 40  1  1  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
  3 39  1  6  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
  2 38  1  1  0  0  0
 34 84  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
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 29 76  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
WJCIWKNYROGCFD-FKYBFWJDSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.275442822354364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aR,6aR,6bR,8aR,10S,12aR,12bR,14aR,14bS)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-docosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.6721776660000005

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.674268090135041

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47222615251638833

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,6aR,6bR,8aR,10S,12aR,12bR,14aR,14bS)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-hexadecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -2.8118    5.5366    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    4.7426    2.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4565    3.5774    2.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9157    2.3598    1.3860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7137    2.7322    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.5414   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.5893   -1.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4158   -0.5148   -2.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5961   -1.4028   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4297    5.0930    4.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    5.7625    3.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1577    6.6900    4.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9809    6.5755    3.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7287    5.1785    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    6.6004    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    5.4808    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4311    4.2869    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    4.0852    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.7878    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361    3.2331    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    3.4209   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.9488   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.0134   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    1.2153   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.3093   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -1.7390   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817   -0.8721   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    1.0062   -3.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369    0.6899   -3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -0.0994   -5.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177   -1.3982   -4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.7650   -5.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.7927   -6.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -4.0597   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -4.2810   -4.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -3.3378   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -3.3500   -5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -3.5023   -3.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -1.9790   -4.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.5609   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -2.6692   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -2.4966   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -0.2834   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.3378    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -1.6304    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.1922    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.1709    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    2.5136   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    3.0515    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    1.5529   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    0.2665    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.3813    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.6681    4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    2.7006    2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.9478    5.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.6405    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    3.6845    5.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    5.8521    5.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    4.5961    5.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    7.3503    3.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    6.1158    4.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146    7.3576    4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    7.2731    3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 34  1  6
 32 33  1  0
  7  6  1  0
 26 27  1  1
 20 22  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 11 12  1  0
 22 23  1  6
 12 13  1  0
 14 15  1  1
  8  9  1  1
 11 10  1  0
 20 21  1  1
 12 14  1  0
  4 22  1  0
 14 17  1  0
  8 10  1  0
  8 17  1  0
  4  3  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  3 26  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 20  1  0
  3  2  1  0
 26 30  1  0
 14 16  1  0
 30 31  1  0
 27 28  2  0
 31 32  1  0
 27 29  1  0
 32  2  1  0
  2  1  1  0
 13 54  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
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 17 61  1  6
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 19 64  1  0
 19 65  1  0
  5 41  1  0
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  4 40  1  1
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  3 39  1  6
 30 77  1  0
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 31 79  1  0
 31 80  1  0
  2 38  1  1
 34 84  1  0
 33 81  1  0
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 16 58  1  0
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 16 60  1  0
 29 76  1  0
  1 35  1  0
  1 36  1  0
  1 37  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      -2.812   5.537   1.281  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.498   4.743   2.576  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.456   3.577   2.308  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.916   2.360   1.386  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.714   2.732   0.129  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.173   1.541  -0.715  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.029   0.589  -1.099  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.416  -0.515  -2.186  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.596  -1.403  -1.723  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.864   0.206  -3.497  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.971  -0.709  -4.715  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.685  -1.484  -4.979  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.890  -2.346  -6.098  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.178  -2.294  -3.750  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.035  -3.553  -3.510  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.247  -2.808  -4.101  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.105  -1.324  -2.513  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.504  -1.944  -1.237  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.113  -0.854  -0.233  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.275   0.088   0.194  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.213  -0.756   1.109  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.717   1.386   1.019  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.350   2.162   0.178  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.007   0.944   2.332  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.368   2.094   3.266  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.841   2.988   3.632  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.868   2.180   4.446  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.084   2.261   4.383  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.315   1.361   5.362  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.330   4.107   4.556  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.430   5.093   4.913  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.017   5.763   3.668  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.158   6.690   4.128  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.981   6.575   3.097  0.00  0.00           O+0
HETATM   35  H   UNK     0      -3.729   5.178   0.808  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.991   6.600   1.455  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.990   5.481   0.560  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.431   4.287   2.928  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.636   4.085   1.787  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.622   1.788   1.996  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.636   3.233   0.429  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.142   3.421  -0.501  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.654   1.949  -1.611  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.959   1.013  -0.166  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.309   1.215  -1.641  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.273  -2.309  -1.209  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.222  -1.739  -2.553  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.282  -0.872  -1.059  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.151   1.006  -3.737  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.837   0.690  -3.355  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.209  -0.099  -5.597  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.818  -1.398  -4.625  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.908  -0.765  -5.273  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.163  -1.793  -6.849  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.754  -4.060  -2.581  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.902  -4.281  -4.319  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.103  -3.338  -3.469  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.254  -3.350  -5.054  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.629  -3.502  -3.346  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.957  -1.979  -4.191  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.372  -0.561  -2.825  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.180  -2.669  -0.777  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.412  -2.497  -1.471  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.694  -0.283  -0.701  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.329  -1.338   0.647  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.620  -1.630   0.607  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.065  -0.192   1.493  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.679  -1.171   1.969  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.030   2.514  -0.783  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.729   3.051   0.687  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.237   1.553  -0.016  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.640   0.267   2.908  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.905   0.381   2.098  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.825   1.668   4.168  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.158   2.701   2.807  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.085   0.948   5.805  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.502   4.641   4.078  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.074   3.684   5.486  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.992   5.852   5.575  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.218   4.596   5.490  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.510   7.350   3.331  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.009   6.116   4.507  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.815   7.358   4.928  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.757   7.273   3.737  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   32    1   38                                             
CONECT    3    4   26    2   39                                             
CONECT    4    5   22    3   40                                             
CONECT    5    4    6   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    6    8   20   45                                             
CONECT    8    7    9   10   17                                             
CONECT    9    8   46   47   48                                             
CONECT   10   11    8   49   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   11   13   14   53                                             
CONECT   13   12   54                                                       
CONECT   14   15   12   17   16                                             
CONECT   15   14   55   56   57                                             
CONECT   16   14   58   59   60                                             
CONECT   17   14    8   18   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   64   65                                             
CONECT   20   22   21   19    7                                             
CONECT   21   20   66   67   68                                             
CONECT   22   20   23    4   24                                             
CONECT   23   22   69   70   71                                             
CONECT   24   22   25   72   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   27   25    3   30                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   76                                                       
CONECT   30   26   31   77   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   34   33   31    2                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   84                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
Punicanolate	Generator

Chemical Formula

C₃₀H₅₀O₄

Average Mass

474.7260 Da

Monoisotopic Mass

474.37091 Da

IUPAC Name

(1S,2R,4aR,6aR,6bR,8aR,10S,12aR,12bR,14aR,14bS)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-docosahydropicene-4a-carboxylic acid

Traditional Name

(1S,2R,4aR,6aR,6bR,8aR,10S,12aR,12bR,14aR,14bS)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-hexadecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29+,30+/m0/s1

InChI Key

WJCIWKNYROGCFD-FKYBFWJDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Punica granatum	JEOL database	Xie, Y., et al, Chem. Pharm. Bull. 56, 1628 (2008)
Punica granatum LINN.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	4.91	ALOGPS
logP	5.67	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.53 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

METLIN ID

Not Available

PubChem Compound

25132490

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lan X, Deng K, Zhao J, Chen Y, Xin X, Liu Y, Khan IA, Yang S, Wang T, Xu Q: New Triterpenoid Saponins from Green Vegetable Soya Beans and Their Anti-Inflammatory Activities. J Agric Food Chem. 2017 Dec 20;65(50):11065-11072. doi: 10.1021/acs.jafc.7b04134. Epub 2017 Dec 7. [PubMed:29183124 ]
Kishikawa A, Amen Y, Shimizu K: Anti-allergic triterpenes isolated from olive milled waste. Cytotechnology. 2017 Apr;69(2):307-315. doi: 10.1007/s10616-016-0058-z. Epub 2017 Jan 10. [PubMed:28074390 ]
Xie Y, Morikawa T, Ninomiya K, Imura K, Muraoka O, Yuan D, Yoshikawa M: Medicinal flowers. XXIII. New taraxastane-type triterpene, punicanolic acid, with tumor necrosis factor-alpha inhibitory activity from the flowers of Punica granatum. Chem Pharm Bull (Tokyo). 2008 Nov;56(11):1628-31. doi: 10.1248/cpb.56.1628. [PubMed:18981621 ]
Xie, Y., et al. (2008). Xie, Y., et al, Chem. Pharm. Bull. 56, 1628 (2008). Chem. Pharm. Bull..

Showing NP-Card for punicanolic acid (NP0037599)

MOL for NP0037599 (punicanolic acid)

3D MOL for NP0037599 (punicanolic acid)

3D SDF for NP0037599 (punicanolic acid)

3D-SDF for NP0037599 (punicanolic acid)

PDB for NP0037599 (punicanolic acid)

3D PDB for NP0037599 (punicanolic acid)

SMILES for NP0037599 (punicanolic acid)

INCHI for NP0037599 (punicanolic acid)

Structure for NP0037599 (punicanolic acid)

3D Structure for NP0037599 (punicanolic acid)