NP-MRD: Showing NP-Card for (1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0235603)

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Record Information

Version

2.0

Created at

2022-09-06 18:17:53 UTC

Updated at

2022-09-06 18:17:53 UTC

NP-MRD ID

NP0235603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

Description

1,3,4,5-Tetracaffeoylquinic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 1,3,4,5-Tetracaffeoylquinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is found in Bridelia ferruginea and Neurolaena lobata. (1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid was first documented in 2022 (PMID: 36082325). Based on a literature review very few articles have been published on 1,3,4,5-tetracaffeoylquinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220172D          

 61 65  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0454    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7633    4.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 16 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 40 47  1  0  0  0  0
 34 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  1  0  0  0
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 59 60  1  0  0  0  0
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 54 61  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
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   -7.0188    5.8352    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7602    6.7339    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578    7.1226    4.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1129    8.0356    5.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2005    6.5748    5.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4404    1.2574    1.3898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4721   -0.1251    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4483    2.6834   -7.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    5.7615   -9.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    7.9061   -6.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    6.5281   -4.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 31  2  0
 30 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
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  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 14 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
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 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  2  0
 48 34  1  0
 34 33  1  0
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 43 44  1  0
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 45 46  1  0
 45 47  2  0
 16 17  1  6
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 18 20  1  0
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 23 24  1  0
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 27 28  1  0
 27 29  2  0
 33 16  1  0
 47 40  1  0
 29 22  1  0
 12  5  1  0
 61 54  1  0
 32 79  1  0
 15 70  1  0
 15 71  1  0
 14 69  1  6
  3 62  1  0
  4 63  1  0
  6 64  1  0
  7 65  1  0
  9 66  1  0
 11 67  1  0
 12 68  1  0
 48 90  1  1
 52 91  1  0
 53 92  1  0
 55 93  1  0
 56 94  1  0
 58 95  1  0
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 34 82  1  1
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 38 83  1  0
 39 84  1  0
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 42 86  1  0
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 46 88  1  0
 47 89  1  0
 20 72  1  0
 21 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 28 77  1  0
 29 78  1  0
M  END


  Mrv1652309062220172D          

 61 65  0  0  1  0            999 V2000
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4260    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    4.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 16 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
 34 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 54 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@]1(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1

> <INCHI_KEY>
VTHDRBWIVRFQKI-ATQMDXCCSA-N

> <FORMULA>
C43H36O18

> <MOLECULAR_WEIGHT>
840.743

> <EXACT_MASS>
840.190164319

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
83.00121411616864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-1,3,4,5-tetrakis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
7.011750465999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.661382370728212

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1745781113802227

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761016888868

> <JCHEM_POLAR_SURFACE_AREA>
304.34

> <JCHEM_REFRACTIVITY>
213.8232

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-1,3,4,5-tetrakis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.818   5.893   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.291   4.445   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.281   3.266   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.775   4.178   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.248   2.731   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.269   2.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.795   1.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.312   0.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.302   1.929   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.818   1.661   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.775   3.376   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.765   4.555   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.258   3.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.808   7.607   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.291   7.875   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.798   8.787   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   48                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30   33                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22                                                       
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   16   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   34   14   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   54                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

View in JSmol

Synonyms

Value	Source
1,3,4,5-Tetracaffeoylquinate	Generator

Chemical Formula

C₄₃H₃₆O₁₈

Average Mass

840.7430 Da

Monoisotopic Mass

840.19016 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)[C@]1(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1

InChI Key

VTHDRBWIVRFQKI-ATQMDXCCSA-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
Bridelia ferruginea	LOTUS Database	35616633
Neurolaena lobata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Cyclitol or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cinnamate ester (CHEBI:512 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002782

Chemspider ID

21864723

KEGG Compound ID

C10500

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

512

Good Scents ID

Not Available

References

General References

Yeboah GN, Owusu FWA, Archer MA, Kyene MO, Kumadoh D, Ayertey F, Mintah SO, Atta-Adjei Junior P, Appiah AA: Bridelia ferruginea Benth.; An ethnomedicinal, phytochemical, pharmacological and toxicological review. Heliyon. 2022 Aug 23;8(8):e10366. doi: 10.1016/j.heliyon.2022.e10366. eCollection 2022 Aug. [PubMed:36082325 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0235603)

MOL for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D MOL for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D SDF for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D-SDF for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

PDB for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D PDB for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

SMILES for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

INCHI for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

Structure for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D Structure for NP0235603 ((1s,3r,4s,5r)-1,3,4,5-tetrakis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)