NP-MRD: Showing NP-Card for (8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione (NP0208466)

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Record Information

Version

2.0

Created at

2022-09-05 05:28:54 UTC

Updated at

2022-09-05 05:28:54 UTC

NP-MRD ID

NP0208466

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione

Description

(8R)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on (8R)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207282D          

 54 60  0  0  1  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   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
    0.7145    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
    5.7158   -1.6500    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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 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
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 36 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
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -7.9470   -3.1842   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -2.7320   -2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353   -3.2911   -1.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6294   -4.6980   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917   -2.8800   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6475   -1.9458   -0.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -1.4258   -0.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3194   -2.4624   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -1.6494   -1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -0.8610   -0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292    0.0344   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.2582    0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4806   -0.7369   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.1938   -1.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5791   -0.5021   -1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    0.5268    0.1984 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4031    1.1216    0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    0.3642    0.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9983    1.0468    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580    2.1560    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    1.9500    0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2973    2.8834   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042    0.5589   -0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5448   -0.3408    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726   -0.0194   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    1.3391    0.8422 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1272   -0.0930    0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3934    0.3095    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -0.7284    0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713   -0.8295   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.4967   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    1.0319   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869    1.2777    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0847    2.6402    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    3.0601    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1430    3.4532    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    4.8129    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    5.4993    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247    5.5676    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1568    4.9029    2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085    3.5457    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3037    2.8037    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4990    1.3563    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5853    0.8022    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568    0.5803    1.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4270   -0.8414    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -1.5408    1.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890   -1.5313   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -2.9779   -0.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1694   -3.8271    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5213   -1.6218   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4951   -3.7535   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -2.8142   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -0.9071   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.7652   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -3.0110   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -3.1598   -1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.9041   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -2.2689   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.6142    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -1.1786    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.9434   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -1.7068   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    1.0988   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    0.1392   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302   -0.4641    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724   -0.5851    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    0.3198    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1295    1.4118    2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539    3.1007    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586    2.3463    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7831    2.3743   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0513    1.2986    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.4525    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4226    1.9053   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895    1.5129   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    5.2618    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    6.6560    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9558    5.5077    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2330    3.0611    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.7326    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521   -1.3547    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   -3.1891   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -3.6135    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -3.6632    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527   -5.2769    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 21 79  1  0
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 27 87  1  1
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 30 91  1  6
 31 92  1  0
 31 93  1  0
 31 94  1  0
 35 95  1  0
 36 96  1  6
 48101  1  1
 50102  1  0
 52103  1  6
 53104  1  0
 53105  1  0
 54106  1  0
 44100  1  0
 43 99  1  0
 42 98  1  0
 41 97  1  0
M  END


  Mrv1652309052207282D          

 54 60  0  0  1  0            999 V2000
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    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
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    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    3.7125    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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   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
    0.7145    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
    5.7158   -1.6500    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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 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
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 36 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
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208466

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(O)CC(OC2CCC(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(O)C3C(C(O)=C2C1CO)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O15/c1-5-39(48)14-25(31-30(20(39)15-40)36(46)32-33(37(31)47)35(45)29-19(34(32)44)7-6-8-22(29)42)53-26-12-10-24(17(3)50-26)52-28-13-23(43)38(18(4)51-28)54-27-11-9-21(41)16(2)49-27/h6-8,16-18,20-21,23-28,32-33,38,40-43,46-48H,5,9-15H2,1-4H3/t16?,17?,18?,20?,21?,23?,24?,25?,26?,27?,28?,32?,33?,38?,39-/m1/s1

> <INCHI_KEY>
BUMFKZXXGULUFZ-NAUKDZOGSA-N

> <FORMULA>
C39H52O15

> <MOLECULAR_WEIGHT>
760.83

> <EXACT_MASS>
760.330620974

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
80.14637171683096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-5,5a,7,8,9,10,11a,12-octahydrotetracene-5,12-dione

> <JCHEM_LOGP>
0.8712339183333303

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.236154953869855

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6488815278397215

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1033505367196295

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
190.71850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5aH-tetracene-5,12-dione

> <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       1.958  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.484  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.474  -8.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   52                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   13                                                       
CONECT   30   11   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    8                                                       
CONECT   33    6   34   51                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   48                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   39   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   36   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   33   52                                                  
CONECT   52   51    3   53                                                  
CONECT   53   52   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

C₃₉H₅₂O₁₅

Average Mass

760.8300 Da

Monoisotopic Mass

760.33062 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)CC(OC2CCC(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(O)C3C(C(O)=C2C1CO)C(=O)C1=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C39H52O15/c1-5-39(48)14-25(31-30(20(39)15-40)36(46)32-33(37(31)47)35(45)29-19(34(32)44)7-6-8-22(29)42)53-26-12-10-24(17(3)50-26)52-28-13-23(43)38(18(4)51-28)54-27-11-9-21(41)16(2)49-27/h6-8,16-18,20-21,23-28,32-33,38,40-43,46-48H,5,9-15H2,1-4H3/t16?,17?,18?,20?,21?,23?,24?,25?,26?,27?,28?,32?,33?,38?,39-/m1/s1

InChI Key

BUMFKZXXGULUFZ-NAUKDZOGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Tetracenequinone
1,4-anthraquinone
9,10-anthraquinone
O-glycosyl compound
Glycosyl compound
Disaccharide
Tetralin
Naphthalene
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Enol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.87	ChemAxon
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	190.72 m³·mol⁻¹	ChemAxon
Polarizability	80.15 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

163107678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione (NP0208466)

MOL for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D MOL for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D SDF for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D-SDF for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

PDB for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D PDB for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

SMILES for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

INCHI for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

Structure for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)

3D Structure for NP0208466 ((8r)-8-ethyl-1,6,8,11-tetrahydroxy-10-{[5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-7-(hydroxymethyl)-7,9,10,11a-tetrahydro-5ah-tetracene-5,12-dione)