NP-MRD: Showing NP-Card for 1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate (NP0205069)

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Record Information

Version

2.0

Created at

2022-09-05 00:53:54 UTC

Updated at

2022-09-05 00:53:55 UTC

NP-MRD ID

NP0205069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate

Description

1-(6,8-Dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. 1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate is found in Menisporopsis theobromae. Based on a literature review very few articles have been published on 1-(6,8-dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202532D          

 57 60  0  0  0  0            999 V2000
    2.7283   -6.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -5.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -4.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -5.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -6.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192   -5.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -6.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297   -6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -3.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702   -6.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -7.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8002   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204   -8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006   -9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3107   -9.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5808  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306  -10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905  -11.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605   -9.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -9.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8803   -8.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 45 57  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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  -10.6389    1.7868    0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0408    1.8798    0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0344    3.1618    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5602    3.0532    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9246    4.1112   -0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8313    1.9102    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    1.8872    0.1181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0248    0.9409   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.5487    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    0.2278    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5867    0.2210    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -0.9856    2.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4046   -1.0906    3.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5132   -2.1724    2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -2.1604    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790   -3.3261    1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535   -0.9219    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123   -0.9747    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424   -2.1220    0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.0812    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.0889    0.2107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0298    0.5531   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5058   -0.4343   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9754   -2.1559   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.1767   -2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4613    0.0846   -4.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8887   -0.0902   -3.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0430   -0.3596   -2.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.5137   -1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -0.7447   -0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2926   -2.1605    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121    0.2627    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035   -0.1762    1.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.1776   -0.3403    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380   -0.9722    1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0108    1.2003    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -1.0691    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4058   -1.4119    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7542   -2.6687    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2768   -0.5658    4.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0344    0.6092    5.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 90  1  0
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 44 95  1  0
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 45 97  1  1
 46 98  1  0
 46 99  1  0
 48100  1  0
 50101  1  0
 51102  1  0
 53103  1  0
M  END


  Mrv1652309052202532D          

 57 60  0  0  0  0            999 V2000
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   10.5596   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -3.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -5.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0702   -6.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -7.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8002   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -7.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204   -8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306   -8.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006   -9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5808  -10.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407  -10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306  -10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905  -11.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605   -9.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1504   -9.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103  -10.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8803   -8.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 45 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC1CC2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O17/c1-18(41)6-33(48)53-19(2)7-23-11-26(42)16-31(46)36(23)39(51)56-22(5)10-34(49)54-20(3)8-24-12-27(43)15-30(45)35(24)38(50)55-21(4)9-29-14-25-13-28(44)17-32(47)37(25)40(52)57-29/h11-13,15-22,29,41-47H,6-10,14H2,1-5H3

> <INCHI_KEY>
JDTUPPAULMBPOK-UHFFFAOYSA-N

> <FORMULA>
C40H46O17

> <MOLECULAR_WEIGHT>
798.791

> <EXACT_MASS>
798.273500021

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
79.11644834102636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6,8-dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate

> <JCHEM_LOGP>
7.212722050666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.503713222199435

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.032705568512496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834254470337

> <JCHEM_POLAR_SURFACE_AREA>
273.10999999999996

> <JCHEM_REFRACTIVITY>
200.09220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.093 -12.423   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.101 -11.259   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.597  -9.804   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.613 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621 -10.386   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.117  -8.931   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.134 -10.677   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.142  -9.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.638  -8.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.654  -9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.662  -8.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.158  -7.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.166  -6.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.662  -4.565   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.679  -6.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.183  -7.767   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.695  -8.058   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.175  -8.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.679 -10.386   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.191 -10.677   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.175 -13.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.166 -14.169   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.687 -13.296   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.695 -12.132   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.142 -10.659   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.207 -12.423   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.215 -11.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.711  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.728 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.736 -10.386   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.232  -8.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.240  -7.767   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.736  -6.311   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      24.752  -8.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.256  -9.513   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.768  -9.804   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.248 -10.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.752 -12.132   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.744 -13.296   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      26.264 -12.423   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.768 -13.878   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.760 -15.042   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.281 -14.169   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.785 -15.624   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.297 -15.915   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.801 -17.371   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.313 -17.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.817 -19.117   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      34.330 -19.408   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      31.809 -20.281   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.297 -19.990   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      29.289 -21.154   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      29.793 -18.535   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.281 -18.244   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      27.273 -19.408   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      27.777 -16.789   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   45                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Value	Source
1-(6,8-Dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₄₆O₁₇

Average Mass

798.7910 Da

Monoisotopic Mass

798.27350 Da

IUPAC Name

1-(6,8-dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate

Traditional Name

1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC1CC2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C40H46O17/c1-18(41)6-33(48)53-19(2)7-23-11-26(42)16-31(46)36(23)39(51)56-22(5)10-34(49)54-20(3)8-24-12-27(43)15-30(45)35(24)38(50)55-21(4)9-29-14-25-13-28(44)17-32(47)37(25)40(52)57-29/h11-13,15-22,29,41-47H,6-10,14H2,1-5H3

InChI Key

JDTUPPAULMBPOK-UHFFFAOYSA-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
Menisporopsis theobromae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzopyran
Isochromane
Salicylic acid or derivatives
2-benzopyran
Phenylpropane
Resorcinol
Benzoyl
Beta-hydroxy acid
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	7.21	ChemAxon
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	273.11 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	200.09 m³·mol⁻¹	ChemAxon
Polarizability	79.12 Å³	ChemAxon
Number of Rings	4	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

163065782

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate (NP0205069)

MOL for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

3D MOL for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

3D SDF for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

3D-SDF for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

PDB for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

3D PDB for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

SMILES for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

INCHI for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

Structure for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)

3D Structure for NP0205069 (1-(6,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl)propan-2-yl 2-(2-{[3-(2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoyloxy)butanoyl]oxy}propyl)-4,6-dihydroxybenzoate)