NP-MRD: Showing NP-Card for Galtamycin (NP0083099)

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Record Information

Version

2.0

Created at

2022-04-29 04:08:04 UTC

Updated at

2022-04-29 04:08:04 UTC

NP-MRD ID

NP0083099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galtamycin

Description

1,6,10-Trihydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-{[(2S,5S,6R)-5-{[(2R,4R,5S,6R)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-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. Galtamycin is found in Streptomyces sp. WC76535. Based on a literature review very few articles have been published on 1,6,10-trihydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-{[(2S,5S,6R)-5-{[(2R,4R,5S,6R)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206082D          

 58 65  0  0  1  0            999 V2000
    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 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
    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    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
    1.4289    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
    2.1434   -1.2375    0.0000 O   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   -0.4125    0.0000 C   0  0  1  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   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  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
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  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
   -4.2868   -0.0000    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   -1.2375    0.0000 C   0  0  1  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   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  1  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
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  1  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
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 O   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
   -4.2868   -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
   -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
    6.4302    1.2375    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 23 20  1  1  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
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  6  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 40 52  1  6  0  0  0
 39 53  1  6  0  0  0
 32 54  1  6  0  0  0
 26 55  1  6  0  0  0
 25 56  1  6  0  0  0
 19 57  1  0  0  0  0
  2 58  1  0  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
   14.9517   -3.1147    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8169   -2.3626    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0881   -1.5075    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -0.8157   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2727    0.0579   -1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7370   -0.9746    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881   -0.2827   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968   -0.4349    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913   -1.2792    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535   -1.9854    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228   -2.8229    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493   -1.8314    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094   -2.5201    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -1.4346    1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -2.2319    2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -0.6648    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582   -0.8008    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.0870    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.7662   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    1.5745   -0.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    1.1153   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    1.5795   -1.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0432    1.7395   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.9528   -1.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6394    0.0709   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.7795    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.9369   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5779   -0.2633   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -0.0767   -0.8255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4745   -0.9425    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483   -1.1798    0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6381   -0.6139    1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3343   -1.5719    1.9884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1226   -1.5241    3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2011   -0.7515    4.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6961    0.4476    3.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8718    1.5560    3.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9231    0.0845    1.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3436    0.3758    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7027   -1.2839    1.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -0.7726   -1.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5967    0.6082   -1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -1.2386   -2.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0468   -1.2281   -3.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -0.3041   -2.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    1.2058   -2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0673    2.1814   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    1.8364   -1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.9293   -1.9745 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7850    3.8769   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    2.7257   -2.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8038    3.9775   -2.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    1.6383   -2.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.9290   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    1.7889   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    0.2031   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    0.3295   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6323    1.0850   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   -3.5567    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513   -3.8512    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5531   -2.3611    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0696   -1.3496   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2151    0.1790   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    0.3993   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4782   -3.3752    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -3.1905    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -1.4847    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -0.2019    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.6298   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.0082   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.5821    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.8359   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.3609   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.8894   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -0.1652    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4852    1.7574    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.1577    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    1.7759   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    1.0229   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297   -0.4963    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -1.9145    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1170   -2.2883    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1955   -2.5939    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   -1.2125    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2142   -2.5811    3.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1141   -1.3846    4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8342   -0.4585    5.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6904    0.7234    3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0708    1.2907    4.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2460    0.6367    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3735    0.7741    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7529    1.1589    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0008   -0.5120    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4973   -1.2738   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366    0.9685   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1404   -2.2574   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6511   -2.1499   -3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292206082D          

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  1  2  2  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 27 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
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 47 50  1  6  0  0  0
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 40 52  1  6  0  0  0
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 32 54  1  6  0  0  0
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 25 56  1  6  0  0  0
 19 57  1  0  0  0  0
  2 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](CC[C@H]1O)O[C@@H]1C[C@@H](O[C@H]2CC[C@H](O[C@@H]3C[C@H](O[C@H](C)[C@@H]3O)C3=C(O)C4=C(C=C3)C(=O)C3=C(O)C5=CC(C)=CC(O)=C5C=C3C4=O)O[C@@H]2C)O[C@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H52O15/c1-17-12-25-24(28(45)13-17)14-26-37(42(25)50)41(49)23-7-6-22(40(48)36(23)43(26)51)30-15-31(38(46)20(4)52-30)57-34-11-9-29(19(3)54-34)56-35-16-32(39(47)21(5)55-35)58-33-10-8-27(44)18(2)53-33/h6-7,12-14,18-21,27,29-35,38-39,44-48,50H,8-11,15-16H2,1-5H3/t18-,19+,20+,21+,27+,29-,30-,31+,32+,33-,34-,35+,38-,39-/m0/s1

> <INCHI_KEY>
KQEPMSUORBBRDK-VSEUQPDYSA-N

> <FORMULA>
C43H52O15

> <MOLECULAR_WEIGHT>
808.874

> <EXACT_MASS>
808.330620974

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.87338235413799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,10-trihydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-{[(2S,5S,6R)-5-{[(2R,4R,5S,6R)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
5.7382346803333295

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.05895255669776

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.458885870725281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
205.5515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,10-trihydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-{[(2S,5S,6R)-5-{[(2R,4R,5S,6R)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -16.004   0.000   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16    9   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   57                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   54                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   53                                                  
CONECT   40   39   41   52                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   40                                                            
CONECT   53   39                                                            
CONECT   54   32                                                            
CONECT   55   26                                                            
CONECT   56   25                                                            
CONECT   57   19                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂O₁₅

Average Mass

808.8740 Da

Monoisotopic Mass

808.33062 Da

IUPAC Name

1,6,10-trihydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-{[(2S,5S,6R)-5-{[(2R,4R,5S,6R)-5-hydroxy-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-8-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@H]1O)O[C@@H]1C[C@@H](O[C@H]2CC[C@H](O[C@@H]3C[C@H](O[C@H](C)[C@@H]3O)C3=C(O)C4=C(C=C3)C(=O)C3=C(O)C5=CC(C)=CC(O)=C5C=C3C4=O)O[C@@H]2C)O[C@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C43H52O15/c1-17-12-25-24(28(45)13-17)14-26-37(42(25)50)41(49)23-7-6-22(40(48)36(23)43(26)51)30-15-31(38(46)20(4)52-30)57-34-11-9-29(19(3)54-34)56-35-16-32(39(47)21(5)55-35)58-33-10-8-27(44)18(2)53-33/h6-7,12-14,18-21,27,29-35,38-39,44-48,50H,8-11,15-16H2,1-5H3/t18-,19+,20+,21+,27+,29-,30-,31+,32+,33-,34-,35+,38-,39-/m0/s1

InChI Key

KQEPMSUORBBRDK-VSEUQPDYSA-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 sp. WC76535	Bacteria	KNApSAcK

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
1,4-anthraquinone
9,10-anthraquinone
O-glycosyl compound
1-naphthol
Glycosyl compound
Disaccharide
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.12	ALOGPS
logP	5.74	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	205.55 m³·mol⁻¹	ChemAxon
Polarizability	85.87 Å³	ChemAxon
Number of Rings	8	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

163054589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Galtamycin (NP0083099)

MOL for NP0083099 (Galtamycin)

3D MOL for NP0083099 (Galtamycin)

3D SDF for NP0083099 (Galtamycin)

3D-SDF for NP0083099 (Galtamycin)

PDB for NP0083099 (Galtamycin)

3D PDB for NP0083099 (Galtamycin)

SMILES for NP0083099 (Galtamycin)

INCHI for NP0083099 (Galtamycin)

Structure for NP0083099 (Galtamycin)

3D Structure for NP0083099 (Galtamycin)