NP-MRD: Showing NP-Card for Aburamycin D (NP0062228)

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Record Information

Version

1.0

Created at

2022-04-28 06:53:49 UTC

Updated at

2022-04-28 06:53:50 UTC

NP-MRD ID

NP0062228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aburamycin D

Description

(2R,3S,4S,6R)-6-{[(6S,7R)-7-[(1R,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2R,4R,5R,6S)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Aburamycin D is found in Streptomyces aburaviensis sp. n. S-66. Based on a literature review very few articles have been published on (2R,3S,4S,6R)-6-{[(6S,7R)-7-[(1R,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2R,4R,5R,6S)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208532D          

 70 76  0  0  1  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  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
    4.2868   -1.6500    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
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  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
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  2  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    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    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    0.8250    0.0000 C   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
    2.1434   -0.4125    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  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
   -3.5724   -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
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
    0.7145   -2.8875    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  5 18  1  1  0  0  0
 19 18  1  1  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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  1  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 28 27  1  1  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
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  1  0  0  0
 30 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  1 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  6  0  0  0
 58 62  1  1  0  0  0
 62 63  1  0  0  0  0
 57 64  1  6  0  0  0
 51 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 50 69  1  6  0  0  0
 37 70  1  0  0  0  0
M  END

     RDKit          3D

138144  0  0  0  0  0  0  0  0999 V2000
   11.1386    3.9752   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    3.4356   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645    2.8303   -2.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8135    3.5169   -2.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1670    3.2113   -3.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    3.1587   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    1.8721   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5481    1.2163    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    1.0061    1.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2128    1.6664    2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    0.6989    3.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3425    0.1489    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -0.2952    2.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.7149    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.1988    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -1.6041    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -2.0946    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -2.1858    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.7865    3.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.8648    4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -1.2874    3.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -0.8849    4.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -0.9391    5.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -0.3879    4.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    0.0270    5.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -2.7318    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -3.1172    2.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.8273    0.5984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9263   -1.4982    0.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -1.2353    0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9645   -0.5296   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937    0.5628   -0.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7937    0.9809   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210    2.3361   -1.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5345    2.6581   -2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662    3.8590   -3.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6894    3.5463   -3.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2747    4.8958   -1.9465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9567    6.0545   -2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016    4.2860   -0.7197 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1805    4.9815   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    2.9073   -0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7186   -0.1631    1.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6749    0.6930    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.7394    2.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0210   -0.2372    3.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929   -0.4882    1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -3.4320   -0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0808   -4.2012   -1.4901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1133   -5.0652   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -6.3731   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -3.4328   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -2.5725   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -3.6611   -3.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1743   -4.5140   -3.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -2.4079   -4.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6340   -1.4528   -4.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -1.7038   -3.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -2.4793   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -0.3714    3.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -1.1561    2.6546 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1310   -2.4304    3.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -0.4602    1.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6928   -0.6949    2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.4040    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   -1.6617    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948   -1.8684    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    0.9910   -1.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    1.3729   -1.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4495    0.5044   -3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7842    4.4385   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193    3.1711   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7614    4.7456   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402    2.9590   -3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796    4.6109   -2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    3.9839   -4.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321    2.9931   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    3.9927   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208532D          

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M  END
> <DATABASE_ID>
NP0062228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]([C@H]1CC2=C(C(=O)[C@H]1O[C@@H]1C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@H](O[C@@H]4C[C@H](O)[C@@H](OC)[C@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O3)=CC1=C2)C(=O)[C@@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C48H68O22/c1-17-29(67-34-16-31(46(22(6)65-34)66-23(7)50)69-33-14-28(52)45(60-8)21(5)64-33)12-25-10-24-11-26(47(61-9)44(59)39(54)18(2)49)48(43(58)37(24)42(57)36(25)38(17)53)70-35-15-30(41(56)20(4)63-35)68-32-13-27(51)40(55)19(3)62-32/h10,12,18-22,26-28,30-35,39-41,45-49,51-57H,11,13-16H2,1-9H3/t18-,19+,20-,21-,22+,26+,27+,28-,30+,31-,32-,33+,34+,35+,39-,40-,41+,45-,46-,47+,48-/m0/s1

> <INCHI_KEY>
GFNBGDMLFDVPCB-PJVRHCOCSA-N

> <FORMULA>
C48H68O22

> <MOLECULAR_WEIGHT>
997.05

> <EXACT_MASS>
996.42022383

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
103.53352043331951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,6R)-6-{[(6S,7R)-7-[(1R,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2R,4R,5R,6S)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
2.699853744333336

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.232364711788248

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840106163874132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0884265957904837

> <JCHEM_POLAR_SURFACE_AREA>
314.58

> <JCHEM_REFRACTIVITY>
236.9147

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6R)-6-{[(6S,7R)-7-[(1R,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2R,4R,5R,6S)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    7   40                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   30                                                            
CONECT   37    2   38   70                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39    1                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   69                                                  
CONECT   51   50   52   65                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59                                                            
CONECT   62   58   63                                                       
CONECT   63   62                                                            
CONECT   64   57                                                            
CONECT   65   51   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   50                                                            
CONECT   70   37                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4S,6R)-6-{[(6S,7R)-7-[(1R,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-{[(2R,4R,5R,6S)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-4,10-dihydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydroanthracen-2-yl]oxy}-4-{[(2R,4S,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₈H₆₈O₂₂

Average Mass

997.0500 Da

Monoisotopic Mass

996.42022 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H]1CC2=C(C(=O)[C@H]1O[C@@H]1C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@H](O[C@@H]4C[C@H](O)[C@@H](OC)[C@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O3)=CC1=C2)C(=O)[C@@H](O)[C@H](C)O

InChI Identifier

InChI=1S/C48H68O22/c1-17-29(67-34-16-31(46(22(6)65-34)66-23(7)50)69-33-14-28(52)45(60-8)21(5)64-33)12-25-10-24-11-26(47(61-9)44(59)39(54)18(2)49)48(43(58)37(24)42(57)36(25)38(17)53)70-35-15-30(41(56)20(4)63-35)68-32-13-27(51)40(55)19(3)62-32/h10,12,18-22,26-28,30-35,39-41,45-49,51-57H,11,13-16H2,1-9H3/t18-,19+,20-,21-,22+,26+,27+,28-,30+,31-,32-,33+,34+,35+,39-,40-,41+,45-,46-,47+,48-/m0/s1

InChI Key

GFNBGDMLFDVPCB-PJVRHCOCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces aburaviensis sp. n. S-66	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
O-glycosyl compound
1-naphthol
Glycosyl compound
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monosaccharide
Beta-hydroxy ketone
Acyloin
Vinylogous acid
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1	ALOGPS
logP	2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	314.58 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	236.91 m³·mol⁻¹	ChemAxon
Polarizability	103.53 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

163104110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aburamycin D (NP0062228)

MOL for NP0062228 (Aburamycin D)

3D MOL for NP0062228 (Aburamycin D)

3D SDF for NP0062228 (Aburamycin D)

3D-SDF for NP0062228 (Aburamycin D)

PDB for NP0062228 (Aburamycin D)

3D PDB for NP0062228 (Aburamycin D)

SMILES for NP0062228 (Aburamycin D)

INCHI for NP0062228 (Aburamycin D)

Structure for NP0062228 (Aburamycin D)

3D Structure for NP0062228 (Aburamycin D)