NP-MRD: Showing NP-Card for Preternatin A3 (NP0060950)

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Record Information

Version

2.0

Created at

2022-04-28 05:54:13 UTC

Updated at

2022-04-28 05:54:13 UTC

NP-MRD ID

NP0060950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Preternatin A3

Description

5,7-Dihydroxy-2-[4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium belongs to the class of organic compounds known as anthocyanidin 3p-o-6-p-coumaroyl glycosides. These are anthocyanidin 3p-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Preternatin A3 is found in Clitoria ternatea . Based on a literature review very few articles have been published on 5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207542D          

 99108  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  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
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
 13 22  1  1  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 41 42  1  0  0  0  0
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 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 52 57  1  6  0  0  0
 51 58  1  1  0  0  0
 50 59  1  6  0  0  0
 33 60  1  1  0  0  0
 32 61  1  6  0  0  0
 31 62  1  6  0  0  0
 26 63  1  0  0  0  0
 25 64  1  0  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 65 70  1  0  0  0  0
 69 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 77 82  1  0  0  0  0
 80 83  1  0  0  0  0
 84 83  1  1  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 84 89  1  0  0  0  0
 88 90  1  1  0  0  0
 90 91  1  0  0  0  0
 87 92  1  6  0  0  0
 86 93  1  1  0  0  0
 85 94  1  6  0  0  0
 68 95  1  6  0  0  0
 67 96  1  1  0  0  0
 66 97  1  1  0  0  0
  3 98  1  0  0  0  0
  1 99  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

172181  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  33   1
M  END


  Mrv1652304282207542D          

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    2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
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  1  6  1  0  0  0  0
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 16 18  1  6  0  0  0
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 15 20  1  1  0  0  0
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 23 24  2  0  0  0  0
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 50 51  1  0  0  0  0
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 49 54  1  0  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 52 57  1  6  0  0  0
 51 58  1  1  0  0  0
 50 59  1  6  0  0  0
 33 60  1  1  0  0  0
 32 61  1  6  0  0  0
 31 62  1  6  0  0  0
 26 63  1  0  0  0  0
 25 64  1  0  0  0  0
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 66 67  1  0  0  0  0
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 86 93  1  1  0  0  0
 85 94  1  6  0  0  0
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 66 97  1  1  0  0  0
  3 98  1  0  0  0  0
  1 99  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0060950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@@H]3O[C@@H](OC4=CC(=CC(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C6)[C@@H](O)[C@H](O)[C@@H]5O)=C4O)C4=[O+]C5=CC(O)=CC(O)=C5C=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H72O36/c64-18-35-43(72)48(77)53(82)59(95-35)89-27-7-1-23(2-8-27)5-11-40(69)87-21-38-46(75)51(80)56(85)61(98-38)92-32-13-25(58-34(17-29-30(68)15-26(67)16-31(29)91-58)94-63-55(84)50(79)45(74)37(20-66)97-63)14-33(42(32)71)93-62-57(86)52(81)47(76)39(99-62)22-88-41(70)12-6-24-3-9-28(10-4-24)90-60-54(83)49(78)44(73)36(19-65)96-60/h1-17,35-39,43-57,59-66,72-86H,18-22H2,(H2-,67,68,71)/p+1/b11-5+,12-6+/t35-,36-,37-,38+,39+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,59-,60-,61-,62-,63-/m1/s1

> <INCHI_KEY>
PMLYNVAVMSICSM-BQRVTDFHSA-O

> <FORMULA>
C63H73O36

> <MOLECULAR_WEIGHT>
1406.24

> <EXACT_MASS>
1405.387605091

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
133.45219315285556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-3.723199999999999

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.303748024759375

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3683808346584625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954055788634009

> <JCHEM_POLAR_SURFACE_AREA>
582.8700000000002

> <JCHEM_REFRACTIVITY>
329.9131999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.339   9.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.340   3.850   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      26.674   6.160   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      26.674   9.240   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      24.006  10.780   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      13.337  18.480   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      14.670  22.330   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   99                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   98                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    8   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   64                                                  
CONECT   26   25   27   63                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31   33   61                                                  
CONECT   33   32   34   60                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   45   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
CONECT   60   33                                                            
CONECT   61   32                                                            
CONECT   62   31                                                            
CONECT   63   26                                                            
CONECT   64   25   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   97                                                  
CONECT   67   66   68   96                                                  
CONECT   68   67   69   95                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69   65                                                       
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   81   77                                                       
CONECT   83   80   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   94                                                  
CONECT   86   85   87   93                                                  
CONECT   87   86   88   92                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88   84                                                       
CONECT   90   88   91                                                       
CONECT   91   90                                                            
CONECT   92   87                                                            
CONECT   93   86                                                            
CONECT   94   85                                                            
CONECT   95   68                                                            
CONECT   96   67                                                            
CONECT   97   66                                                            
CONECT   98    3                                                            
CONECT   99    1                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  216    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₇₃O₃₆

Average Mass

1406.2400 Da

Monoisotopic Mass

1405.38761 Da

IUPAC Name

5,7-dihydroxy-2-[4-hydroxy-3,5-bis({[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})phenyl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@@H]3O[C@@H](OC4=CC(=CC(O[C@@H]5O[C@@H](COC(=O)\C=C\C6=CC=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C=C6)[C@@H](O)[C@H](O)[C@@H]5O)=C4O)C4=[O+]C5=CC(O)=CC(O)=C5C=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C63H72O36/c64-18-35-43(72)48(77)53(82)59(95-35)89-27-7-1-23(2-8-27)5-11-40(69)87-21-38-46(75)51(80)56(85)61(98-38)92-32-13-25(58-34(17-29-30(68)15-26(67)16-31(29)91-58)94-63-55(84)50(79)45(74)37(20-66)97-63)14-33(42(32)71)93-62-57(86)52(81)47(76)39(99-62)22-88-41(70)12-6-24-3-9-28(10-4-24)90-60-54(83)49(78)44(73)36(19-65)96-60/h1-17,35-39,43-57,59-66,72-86H,18-22H2,(H2-,67,68,71)/p+1/b11-5+,12-6+/t35-,36-,37-,38+,39+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,59-,60-,61-,62-,63-/m1/s1

InChI Key

PMLYNVAVMSICSM-BQRVTDFHSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Clitoria ternatea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3p-o-6-p-coumaroyl glycosides. These are anthocyanidin 3p-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 3p-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3p-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-3p-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.96	ALOGPS
logP	-3.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	582.87 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	329.91 m³·mol⁻¹	ChemAxon
Polarizability	133.45 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163192052

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Preternatin A3 (NP0060950)

MOL for NP0060950 (Preternatin A3)

3D MOL for NP0060950 (Preternatin A3)

3D SDF for NP0060950 (Preternatin A3)

3D-SDF for NP0060950 (Preternatin A3)

PDB for NP0060950 (Preternatin A3)

3D PDB for NP0060950 (Preternatin A3)

SMILES for NP0060950 (Preternatin A3)

INCHI for NP0060950 (Preternatin A3)

Structure for NP0060950 (Preternatin A3)

3D Structure for NP0060950 (Preternatin A3)