NP-MRD: Showing NP-Card for Preternatin C4 (NP0060951)

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Record Information

Version

2.0

Created at

2022-04-28 05:54:15 UTC

Updated at

2022-04-28 05:54:15 UTC

NP-MRD ID

NP0060951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Preternatin C4

Description

5,7-Dihydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-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 C4 is found in Clitoria ternatea . Based on a literature review very few articles have been published on 5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-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          

 77 84  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
    4.2868   -4.9500    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  2  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
    5.7158    2.4750    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  1  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  2  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  6  0  0  0
 36 37  1  0  0  0  0
 33 38  1  1  0  0  0
 32 39  1  6  0  0  0
 31 40  1  6  0  0  0
 26 41  1  0  0  0  0
 25 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 66 68  1  1  0  0  0
 68 69  1  0  0  0  0
 65 70  1  6  0  0  0
 64 71  1  1  0  0  0
 63 72  1  6  0  0  0
 46 73  1  6  0  0  0
 45 74  1  1  0  0  0
 44 75  1  6  0  0  0
  3 76  1  0  0  0  0
  1 77  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

134141  0  0  0  0  0  0  0  0999 V2000
    3.4104   -2.0232   -1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -1.4687   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -1.7347   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -1.1582    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0833   -1.3316   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751   -0.7914    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -0.9211    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -1.5970   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653   -1.7344   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1439   -1.3365    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5047    0.0124    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746    0.4180   -0.7058 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1867    1.2532   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7610    2.3437   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6641   -0.6933   -1.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6899   -0.1994   -2.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2581   -1.8356   -0.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3268   -2.9377   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -2.2235    0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0773   -2.2155    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -2.1569   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6404   -2.0159   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.5954    0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -0.2008    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    0.3923   -0.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6115    0.8640    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.6846   -0.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2782    1.9151   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.4240   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.1680   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -0.2889   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -1.6784   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -2.2957   -1.6258 O   0  0  0  0  0  3  0  0  0  0  0  0
   -3.6948   -3.5320   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -4.1646   -2.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -5.4865   -3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -6.1369   -3.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660   -6.1683   -2.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -5.5365   -2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494   -6.2020   -1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432   -4.2220   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -3.6166   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -2.2965   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945   -1.6690    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079   -2.1574    0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9265   -1.3844    0.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1782   -1.8883    0.3252 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2196   -0.9163   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0807   -0.7377   -1.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5007   -2.0224    1.8039 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6201   -2.8418    1.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3370   -2.7007    2.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5049   -2.5223    3.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210   -2.0347    2.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0132   -2.7489    2.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127    0.6035   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    1.9129    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735    2.7093    0.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584    3.9562    1.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7069    3.8935    2.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0588    5.0998    3.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9265    4.8031    4.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0652    4.0804    3.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216    5.8781    2.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7012    7.2333    2.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862    5.5356    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7011    4.7634    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  33   1
M  END


  Mrv1652304282207542D          

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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 66 68  1  1  0  0  0
 68 69  1  0  0  0  0
 65 70  1  6  0  0  0
 64 71  1  1  0  0  0
 63 72  1  6  0  0  0
 46 73  1  6  0  0  0
 45 74  1  1  0  0  0
 44 75  1  6  0  0  0
  3 76  1  0  0  0  0
  1 77  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0060951

> <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=C(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)=CC(=C4)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/C48H56O29/c49-12-26-32(56)36(60)40(64)45(74-26)69-19-4-1-16(2-5-19)3-6-30(54)68-15-29-35(59)39(63)43(67)47(77-29)72-24-8-17(7-23(31(24)55)71-46-41(65)37(61)33(57)27(13-50)75-46)44-25(11-20-21(53)9-18(52)10-22(20)70-44)73-48-42(66)38(62)34(58)28(14-51)76-48/h1-11,26-29,32-43,45-51,56-67H,12-15H2,(H2-,52,53,55)/p+1/b6-3+/t26-,27-,28-,29-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45-,46-,47-,48-/m1/s1

> <INCHI_KEY>
HIBVZPSQZUBJTI-CDLNTVNGSA-O

> <FORMULA>
C48H57O29

> <MOLECULAR_WEIGHT>
1097.954

> <EXACT_MASS>
1097.298002236

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
104.2724119432619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-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>
0.19

> <JCHEM_LOGP>
-4.473600000000003

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.303750620278973

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368381175521688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678967030232694

> <JCHEM_POLAR_SURFACE_AREA>
477.42000000000013

> <JCHEM_REFRACTIVITY>
256.2202000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-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       8.002  -9.240   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      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      13.337  18.480   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      14.670  22.330   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   77                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   76                                                  
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   42                                                  
CONECT   26   25   27   41                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   26                                                            
CONECT   42   25   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   75                                                  
CONECT   45   44   46   74                                                  
CONECT   46   45   47   73                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64   72                                                  
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   62                                                       
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70   65                                                            
CONECT   71   64                                                            
CONECT   72   63                                                            
CONECT   73   46                                                            
CONECT   74   45                                                            
CONECT   75   44                                                            
CONECT   76    3                                                            
CONECT   77    1                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₅₇O₂₉

Average Mass

1097.9540 Da

Monoisotopic Mass

1097.29800 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-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=C(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)=CC(=C4)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/C48H56O29/c49-12-26-32(56)36(60)40(64)45(74-26)69-19-4-1-16(2-5-19)3-6-30(54)68-15-29-35(59)39(63)43(67)47(77-29)72-24-8-17(7-23(31(24)55)71-46-41(65)37(61)33(57)27(13-50)75-46)44-25(11-20-21(53)9-18(52)10-22(20)70-44)73-48-42(66)38(62)34(58)28(14-51)76-48/h1-11,26-29,32-43,45-51,56-67H,12-15H2,(H2-,52,53,55)/p+1/b6-3+/t26-,27-,28-,29-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45-,46-,47-,48-/m1/s1

InChI Key

HIBVZPSQZUBJTI-CDLNTVNGSA-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
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	0.19	ALOGPS
logP	-4.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	477.42 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	256.22 m³·mol⁻¹	ChemAxon
Polarizability	104.27 Å³	ChemAxon
Number of Rings	8	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

163193180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Preternatin C4 (NP0060951)

MOL for NP0060951 (Preternatin C4)

3D MOL for NP0060951 (Preternatin C4)

3D SDF for NP0060951 (Preternatin C4)

3D-SDF for NP0060951 (Preternatin C4)

PDB for NP0060951 (Preternatin C4)

3D PDB for NP0060951 (Preternatin C4)

SMILES for NP0060951 (Preternatin C4)

INCHI for NP0060951 (Preternatin C4)

Structure for NP0060951 (Preternatin C4)

3D Structure for NP0060951 (Preternatin C4)