NP-MRD: Showing NP-Card for 8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione (NP0312294)

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Record Information

Version

2.0

Created at

2022-09-11 08:57:52 UTC

Updated at

2022-09-11 08:57:52 UTC

NP-MRD ID

NP0312294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione

Description

8-Ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-N,N,2',6-tetramethyl-[2,3'-bioxane]-4'-yl}oxy)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. 8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione is found in Streptomyces olindensis. Based on a literature review very few articles have been published on 8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-N,N,2',6-tetramethyl-[2,3'-bioxane]-4'-yl}oxy)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210572D          

 54 60  0  0  0  0            999 V2000
    6.8104    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    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
    5.9979   -0.7752    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
    5.0013    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
    3.5724    1.2375    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 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
    5.0013   -0.4125    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    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
   -0.0000    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 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    0.8250    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
    2.1434    2.0625    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 24 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 17 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
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   -4.1649    1.0953   -0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -0.3783    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -0.7602    1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0185   -0.0825   -1.5734 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6203   -0.3927   -3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.0592   -3.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7054   -1.7619   -2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5647    3.2070   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8534    3.5955   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5200    1.8212   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2353    0.6175   -3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -0.3018   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7416   -2.1597   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -2.6574   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.0461   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -1.2324    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    1.7969    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.7735    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.8249    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7902    3.6701   -2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1132    4.3295   -3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8686    3.3109   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7310    0.8746    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
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  7  8  2  0
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 11 12  1  0
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 27 38  1  0
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 11 44  1  0
 44 45  2  0
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 46 47  2  0
 47 48  1  0
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 49 50  1  0
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 15  3  1  0
 43 17  1  0
 40 24  1  0
 52 46  1  0
 14  7  1  0
 37 29  1  0
 53 10  1  0
  1 55  1  0
  1 56  1  0
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  2 58  1  0
  2 59  1  0
  4 60  1  0
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 13 66  1  0
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 18 69  1  0
 18 70  1  0
 19 71  1  6
 23 78  1  1
 41102  1  1
 42103  1  0
 42104  1  0
 42105  1  0
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 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  1
 29 85  1  1
 30 86  1  0
 30 87  1  0
 31 88  1  6
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 32 90  1  0
 32 91  1  0
 33 92  1  1
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 36 95  1  0
 36 96  1  0
 36 97  1  0
 38 98  1  1
 39 99  1  0
 39100  1  0
 39101  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 47106  1  0
 48107  1  0
 49108  1  0
 51109  1  0
M  END


  Mrv1652309112210572D          

 54 60  0  0  0  0            999 V2000
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    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    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
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    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
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    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    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
   -0.0000    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 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    0.8250    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
    2.1434    2.0625    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 24 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 17 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CCC2=C(O)C3=C(C(O)=C2C1OC1CC(C(C(C)O1)C1CCC(OC2CC(C)C(O)C(C)O2)C(C)O1)N(C)C)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H55NO12/c1-8-41(49)15-14-23-32(39(48)34-33(37(23)46)38(47)31-22(36(34)45)10-9-11-25(31)43)40(41)54-29-17-24(42(6)7)30(20(4)51-29)27-13-12-26(19(3)50-27)53-28-16-18(2)35(44)21(5)52-28/h9-11,18-21,24,26-30,35,40,43-44,46,48-49H,8,12-17H2,1-7H3

> <INCHI_KEY>
RNMSCXFBAKGIJY-UHFFFAOYSA-N

> <FORMULA>
C41H55NO12

> <MOLECULAR_WEIGHT>
753.886

> <EXACT_MASS>
753.372426215

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.03970168527276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-N,N,2',6-tetramethyl-[2,3'-bioxane]-4'-yl}oxy)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <JCHEM_LOGP>
5.693941225508664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.45905790560357

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.893988691710585

> <JCHEM_PKA_STRONGEST_BASIC>
9.10808057988327

> <JCHEM_POLAR_SURFACE_AREA>
184.67999999999998

> <JCHEM_REFRACTIVITY>
197.9683

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-N,N,2',6-tetramethyl-[2,3'-bioxane]-4'-yl}oxy)-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.713   1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.196  -1.447   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   15                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   53                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   41                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29                                                       
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   24                                                       
CONECT   41   23   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   17                                                       
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   46   53                                                  
CONECT   53   52   10   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₅NO₁₂

Average Mass

753.8860 Da

Monoisotopic Mass

753.37243 Da

IUPAC Name

8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-N,N,2',6-tetramethyl-[2,3'-bioxane]-4'-yl}oxy)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-N,N,2',6-tetramethyl-[2,3'-bioxane]-4'-yl}oxy)-9,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CCC1(O)CCC2=C(O)C3=C(C(O)=C2C1OC1CC(C(C(C)O1)C1CCC(OC2CC(C)C(O)C(C)O2)C(C)O1)N(C)C)C(=O)C1=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C41H55NO12/c1-8-41(49)15-14-23-32(39(48)34-33(37(23)46)38(47)31-22(36(34)45)10-9-11-25(31)43)40(41)54-29-17-24(42(6)7)30(20(4)51-29)27-13-12-26(19(3)50-27)53-28-16-18(2)35(44)21(5)52-28/h9-11,18-21,24,26-30,35,40,43-44,46,48-49H,8,12-17H2,1-7H3

InChI Key

RNMSCXFBAKGIJY-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
Streptomyces olindensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Aminoglycoside core
1,4-anthraquinone
9,10-anthraquinone
Anthracene
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Oxane
Vinylogous acid
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	5.69	ChemAxon
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	197.97 m³·mol⁻¹	ChemAxon
Polarizability	81.04 Å³	ChemAxon
Number of Rings	7	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

163057055

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione (NP0312294)

MOL for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

3D MOL for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

3D SDF for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

3D-SDF for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

PDB for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

3D PDB for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

SMILES for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

INCHI for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

Structure for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)

3D Structure for NP0312294 (8-ethyl-1,6,8,11-tetrahydroxy-7-({5-[(5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-n,n,2',6-tetramethyl-[2,3'-bioxan]-4'-yl}oxy)-9,10-dihydro-7h-tetracene-5,12-dione)