NP-MRD: Showing NP-Card for 6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate (NP0204181)

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Record Information

Version

2.0

Created at

2022-09-04 23:48:15 UTC

Updated at

2022-09-04 23:48:15 UTC

NP-MRD ID

NP0204181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate

Description

6-(7-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate is found in Conoideocrella luteorostrata. Based on a literature review very few articles have been published on 6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201482D          

 55 61  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
   -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
   -2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 O   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
   -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 O   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
   -2.1434    2.0625    0.0000 O   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
    1.4289    0.8250    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
    4.2868   -0.0000    0.0000 O   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
    5.1073    0.7388    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
    5.0013    2.0625    0.0000 C   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 40  2  0  0  0  0
 40 41  1  0  0  0  0
 16 41  2  0  0  0  0
 21 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 17 46  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 11 55  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
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   -3.5583    0.8605   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    0.0595   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    0.2850    1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.5109    2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6369    3.9753   -2.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    2.8655   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    2.8779   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    2.9637   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5705    3.9080   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 79  1  1
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 44 86  1  1
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 46 91  1  0
 20 65  1  0
 24 66  1  0
 24 67  1  0
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 13 64  1  0
 47 92  1  6
 50 93  1  0
 50 94  1  0
 50 95  1  0
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 53 98  1  0
 53 99  1  0
 55100  1  0
 55101  1  0
 10 63  1  0
  7 60  1  0
  7 61  1  0
  7 62  1  0
  4 59  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 30 71  1  1
 31 72  1  0
 31 73  1  0
 32 74  1  0
M  END


  Mrv1652309052201482D          

 55 61  0  0  0  0            999 V2000
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
   -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
   -2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 O   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
   -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 O   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
   -2.1434    2.0625    0.0000 O   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
    1.4289    0.8250    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
    4.2868   -0.0000    0.0000 O   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
    5.1073    0.7388    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
    5.0013    2.0625    0.0000 C   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 40  2  0  0  0  0
 40 41  1  0  0  0  0
 16 41  2  0  0  0  0
 21 41  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 17 46  1  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  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
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 11 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(O)C(OC2=CC3=C(C4=C(COC(C)C4)C(O)=C3C(OC)=C2)C2=C3C=C4C(OC(C)=O)C(C)OCC4=C(O)C3=C(OC)C=C2OC)OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O15/c1-16-8-20-24(14-51-16)34(43)32-22(9-19(10-26(32)47-4)54-40-37(46)36(45)39(50-7)29(13-41)55-40)30(20)31-23-11-21-25(15-52-17(2)38(21)53-18(3)42)35(44)33(23)28(49-6)12-27(31)48-5/h9-12,16-17,29,36-41,43-46H,8,13-15H2,1-7H3

> <INCHI_KEY>
WWMFRHLTGLCMDR-UHFFFAOYSA-N

> <FORMULA>
C40H46O15

> <MOLECULAR_WEIGHT>
766.793

> <EXACT_MASS>
766.283670781

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
79.65909989156093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

> <JCHEM_LOGP>
2.777383137666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.56161091387423

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9521645807345

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981301248223696

> <JCHEM_POLAR_SURFACE_AREA>
201.28999999999994

> <JCHEM_REFRACTIVITY>
195.27250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

> <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      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.534   1.379   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   55                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   41                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   28   39                                                  
CONECT   39   38                                                            
CONECT   40   26   41                                                       
CONECT   41   40   16   21                                                  
CONECT   42   18   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   17                                                       
CONECT   47   12   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   11                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Value	Source
6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetic acid	Generator

Chemical Formula

C₄₀H₄₆O₁₅

Average Mass

766.7930 Da

Monoisotopic Mass

766.28367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(O)C(O)C(OC2=CC3=C(C4=C(COC(C)C4)C(O)=C3C(OC)=C2)C2=C3C=C4C(OC(C)=O)C(C)OCC4=C(O)C3=C(OC)C=C2OC)OC1CO

InChI Identifier

InChI=1S/C40H46O15/c1-16-8-20-24(14-51-16)34(43)32-22(9-19(10-26(32)47-4)54-40-37(46)36(45)39(50-7)29(13-41)55-40)30(20)31-23-11-21-25(15-52-17(2)38(21)53-18(3)42)35(44)33(23)28(49-6)12-27(31)48-5/h9-12,16-17,29,36-41,43-46H,8,13-15H2,1-7H3

InChI Key

WWMFRHLTGLCMDR-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
Conoideocrella luteorostrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Arylnaphthalene lignan skeleton
Phenolic glycoside
Naphthopyran
O-glycosyl compound
1-naphthol
Glycosyl compound
2-benzopyran
Naphthalene
Isochromane
Benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	2.78	ChemAxon
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	-3	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

78444281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate (NP0204181)

MOL for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

3D MOL for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

3D SDF for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

3D-SDF for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

PDB for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

3D PDB for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

SMILES for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

INCHI for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

Structure for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)

3D Structure for NP0204181 (6-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-10-hydroxy-9-methoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-5-yl)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate)