NP-MRD: Showing NP-Card for Leucomycin A8 (NP0021708)

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Record Information

Version

2.0

Created at

2021-01-06 06:59:06 UTC

Updated at

2021-07-15 17:37:04 UTC

NP-MRD ID

NP0021708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucomycin A8

Provided By

NPAtlas

Description

Leucomycin A8 is found in Streptomyces and Streptomyces kitasatoensis. Based on a literature review very few articles have been published on (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

118120  0  0  0  0            999 V2000
   -1.0071    1.0938    3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2153    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.6546    1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9510   -0.5378    0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5767   -0.6569    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.3865   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9419   -1.3664   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4233   -0.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3919   -1.9077    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -0.1038   -0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2441   -0.3009   -1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.0083   -0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0629   -1.2168   -0.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5402   -1.0667   -0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1933   -2.0464    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209   -1.4870   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    0.3044    0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1604    0.5872   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    0.8304   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    1.1182   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6900    0.8167    0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478    1.4006   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5263    1.8085    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    1.0338   -0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.8081   -1.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6462    2.0210   -1.9623 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.6731    1.9655   -2.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.8991   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.9666   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0145    1.9423   -1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7906    0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8913   -2.7372    1.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6496   -3.3173    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -3.9304    1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -1.6907    1.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0504   -2.4384    0.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6900   -3.9047    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -2.2576    1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5110   -0.9593    1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5080   -2.9580    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9055   -3.1336   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272   -2.6275   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -1.3750   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059   -0.2990   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2262    0.9967   -1.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1995    2.1202   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699    1.2146   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    1.9811   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    3.1294    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626    1.4852   -0.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0744    1.7623    0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7047    2.4951    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    3.7919    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    4.5244    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    4.3364    1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    1.5699    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    1.6334    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.0367    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    0.2518    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472   -0.3065   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.2402   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -2.1354   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -3.0086    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.5671    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.5883    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.3094    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    0.3690    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -1.6390    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -2.0163   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215   -2.3071    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047   -1.4687    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -2.9647    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9196   -1.8948   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.3355    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9067    0.1869   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    1.6359   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    1.8033   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    2.2858   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742    0.9314    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    2.4890    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    2.3626    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.2406   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    2.4717   -3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    2.5722   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9583   -3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    3.1556   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    3.8458   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    2.3422    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    1.0797    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    2.8187   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -2.4153   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -2.1782    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -3.5551    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -3.2306    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -0.6831    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -2.1498    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230   -1.9938   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -4.4633   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -4.3319    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -4.1478   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956   -2.8035    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.8462    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745   -3.4137    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8277   -3.7708   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544   -3.2960   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907   -1.0675   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261   -0.4702   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0187   -0.1686   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    0.8447   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9529    2.9884   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2045    1.7902   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2013    2.4222   -3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.4348   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.0337   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    2.5152    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    5.6229    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144    4.1862    3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    4.2068    3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  8 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
 14 16  1  6  0  0  0
 14 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
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
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 51 52  1  0  0  0  0
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 51  3  1  0  0  0  0
 29  6  1  0  0  0  0
 24 12  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  3 59  1  1  0  0  0
  4 60  1  6  0  0  0
  6 61  1  6  0  0  0
  8 62  1  6  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
 10 66  1  1  0  0  0
 12 67  1  1  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 74  1  1  0  0  0
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 51115  1  6  0  0  0
 54116  1  0  0  0  0
 54117  1  0  0  0  0
 54118  1  0  0  0  0
M  END

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -1.0071    1.0938    3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2153    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.6546    1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9510   -0.5378    0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5767   -0.6569    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.3865   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9419   -1.3664   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4233   -0.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3919   -1.9077    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -0.1038   -0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2441   -0.3009   -1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.0083   -0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0629   -1.2168   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402   -1.0667   -0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1933   -2.0464    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209   -1.4870   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    0.3044    0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1604    0.5872   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    0.8304   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108013D          

118120  0  0  0  0            999 V2000
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    3.1359    0.3094    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    0.3690    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -1.6390    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -2.0163   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215   -2.3071    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047   -1.4687    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -2.9647    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9196   -1.8948   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.3355    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9067    0.1869   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3389    1.6359   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7301    0.2406   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2045    1.7902   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2013    2.4222   -3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.4348   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6054    4.2068    3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11-,15-13-/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1

> <INCHI_KEY>
ZGKBDJKFINKSNH-IXVHBHOESA-N

> <FORMULA>
C39H63NO15

> <MOLECULAR_WEIGHT>
785.925

> <EXACT_MASS>
785.419770333

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.83244222395047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.7842525163333338

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.82057635635742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709548056875846

> <JCHEM_PKA_STRONGEST_BASIC>
7.895228159338826

> <JCHEM_POLAR_SURFACE_AREA>
206.04999999999998

> <JCHEM_REFRACTIVITY>
197.25700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -1.0071    1.0938    3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2153    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.6546    1.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9510   -0.5378    0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5767   -0.6569    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.3865   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9419   -1.3664   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4233   -0.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3919   -1.9077    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -0.1038   -0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2441   -0.3009   -1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.0083   -0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0629   -1.2168   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402   -1.0667   -0.1531 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1933   -2.0464    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209   -1.4870   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    0.3044    0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1604    0.5872   -0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    0.8304   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    1.1182   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6900    0.8167    0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478    1.4006   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5263    1.8085    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    1.0338   -0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.8081   -1.5770 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6462    2.0210   -1.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.9655   -2.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.8991   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.9666   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0145    1.9423   -1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7906    0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8913   -2.7372    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -3.3173    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -3.9304    1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -1.6907    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -2.4384    0.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6900   -3.9047    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -2.2576    1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5110   -0.9593    1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5080   -2.9580    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9055   -3.1336   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272   -2.6275   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2513   -1.3750   -2.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059   -0.2990   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262    0.9967   -1.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1995    2.1202   -2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699    1.2146   -0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372    1.9811   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    3.1294    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626    1.4852   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    1.7623    0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7047    2.4951    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    3.7919    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    4.5244    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    4.3364    1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    1.5699    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    1.6334    3.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.007   1.094   3.020  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.148   1.215   1.659  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.323   0.655   1.151  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.951  -0.538   0.297  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.577  -0.657   0.363  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.100  -0.387  -0.814  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.942  -1.366  -1.175  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.207  -1.423  -0.696  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.392  -1.908   0.703  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.000  -0.104  -0.847  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.244  -0.301  -1.345  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.258   0.008  -0.422  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.063  -1.217  -0.176  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.540  -1.067  -0.153  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.193  -2.046   0.836  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.021  -1.487  -1.416  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.075   0.304   0.076  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.160   0.587  -0.808  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.426   0.830  -0.328  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.505   1.118  -1.329  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.690   0.817   0.897  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.048   1.401  -0.045  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.526   1.809   1.313  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.017   1.034  -0.915  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.074   0.808  -1.577  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.646   2.021  -1.962  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.673   1.966  -2.934  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.010   2.899  -0.868  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.848   0.967  -0.673  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.015   1.942  -1.136  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.614  -1.791   0.670  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.891  -2.737   1.583  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.650  -3.317   1.104  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.130  -3.930   1.832  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.016  -1.691   1.195  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.050  -2.438   0.346  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.690  -3.905   0.367  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.354  -2.258   1.105  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.511  -0.959   1.526  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.508  -2.958   0.604  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.906  -3.134  -0.641  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.227  -2.628  -1.786  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.251  -1.375  -2.200  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.006  -0.299  -1.519  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.226   0.997  -1.759  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.200   2.120  -2.071  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.470   1.215  -0.629  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.437   1.981  -0.276  0.00  0.00           C+0
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HETATM   50  C   UNK     0      -4.063   1.485  -0.539  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.074   1.762   0.506  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.705   2.495   1.559  0.00  0.00           O+0
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HETATM   63  H   UNK     0       2.425  -3.009   0.697  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.610  -1.567   1.386  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.410  -1.588   1.067  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.136   0.309   0.197  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.807   0.369   0.539  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.780  -1.639   0.839  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.777  -2.016  -0.923  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.222  -2.307   0.519  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.305  -1.469   1.790  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.621  -2.965   0.955  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.920  -1.895  -1.327  0.00  0.00           H+0
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HETATM   75  H   UNK     0      11.907   0.187  -1.770  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.339   1.636  -0.811  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.129   1.803  -2.124  0.00  0.00           H+0
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HETATM   79  H   UNK     0       6.274   0.931   1.946  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.670   2.489   1.162  0.00  0.00           H+0
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HETATM  102  H   UNK     0      -6.736  -0.846   2.474  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.175  -3.414   1.381  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.828  -3.771  -0.743  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.654  -3.296  -2.435  0.00  0.00           H+0
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HETATM  108  H   UNK     0      -9.019  -0.169  -2.035  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.626   0.845  -2.675  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.953   2.988  -1.417  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.204   1.790  -1.741  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.201   2.422  -3.120  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.116   0.435  -0.890  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.790   2.034  -1.500  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.334   2.515   0.093  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.019   5.623   2.858  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.114   4.186   3.018  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.605   4.207   3.972  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   51   59                                             
CONECT    4    3    5   31   60                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   29   61                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   62                                             
CONECT    9    8   63   64   65                                             
CONECT   10    8   11   25   66                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   24   67                                             
CONECT   13   12   14   68   69                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   70   71   72                                             
CONECT   16   14   73                                                       
CONECT   17   14   18   22   74                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   75   76   77                                             
CONECT   21   19                                                            
CONECT   22   17   23   24   78                                             
CONECT   23   22   79   80   81                                             
CONECT   24   22   12                                                       
CONECT   25   10   26   29   82                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   83   84   85                                             
CONECT   28   26   86   87   88                                             
CONECT   29   25   30    6   89                                             
CONECT   30   29   90                                                       
CONECT   31    4   32   35   91                                             
CONECT   32   31   33   92   93                                             
CONECT   33   32   34   94                                                  
CONECT   34   33                                                            
CONECT   35   31   36   95   96                                             
CONECT   36   35   37   38   97                                             
CONECT   37   36   98   99  100                                             
CONECT   38   36   39   40  101                                             
CONECT   39   38  102                                                       
CONECT   40   38   41  103                                                  
CONECT   41   40   42  104                                                  
CONECT   42   41   43  105                                                  
CONECT   43   42   44  106                                                  
CONECT   44   43   45  107  108                                             
CONECT   45   44   46   47  109                                             
CONECT   46   45  110  111  112                                             
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  113  114                                             
CONECT   51   50   52    3  115                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53  116  117  118                                             
CONECT   55   53                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   54                                                            
CONECT  117   54                                                            
CONECT  118   54                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  240    0
END

RDKit          3D

118120  0  0  0  0  0  0  0  0999 V2000
   -1.0071    1.0938    3.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2153    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5767   -0.6569    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.3865   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9419   -1.3664   -1.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.4233   -0.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3919   -1.9077    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -0.1038   -0.8473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2441   -0.3009   -1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0629   -1.2168   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 50113  1  0
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 51115  1  6
 54116  1  0
 54117  1  0
 54118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₉H₆₃NO₁₅

Average Mass

785.9250 Da

Monoisotopic Mass

785.41977 Da

IUPAC Name

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C/C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O

InChI Identifier

InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11-,15-13-/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1

InChI Key

ZGKBDJKFINKSNH-IXVHBHOESA-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	NPAtlas	5671991
Streptomyces kitasatoensis	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.36	ALOGPS
logP	1.78	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	197.26 m³·mol⁻¹	ChemAxon
Polarizability	83.83 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA020477

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57260510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102507139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leucomycin A8 (NP0021708)

MOL for NP0021708 (Leucomycin A8)

3D MOL for NP0021708 (Leucomycin A8)

3D SDF for NP0021708 (Leucomycin A8)

3D-SDF for NP0021708 (Leucomycin A8)

PDB for NP0021708 (Leucomycin A8)

3D PDB for NP0021708 (Leucomycin A8)

SMILES for NP0021708 (Leucomycin A8)

INCHI for NP0021708 (Leucomycin A8)

Structure for NP0021708 (Leucomycin A8)

3D Structure for NP0021708 (Leucomycin A8)