Np mrd loader

Showing NP-Card for Acarviostatin I03 (NP0007594)

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Record Information
Version2.0
Created at2020-12-09 04:25:58 UTC
Updated at2021-07-15 16:58:00 UTC
NP-MRD IDNP0007594
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcarviostatin I03
Provided ByNPAtlasNPAtlas Logo
Description Acarviostatin I03 is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007594 (Acarviostatin I03)


  Mrv1652307012119523D          

129134  0  0  0  0            999 V2000
   -7.8205    1.5404    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0007594 (Acarviostatin I03)

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
   -7.8205    1.5404    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    0.2006    0.8139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4780    0.4871    2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.5309    2.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7148    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.5929    1.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8414    0.6930    1.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3241    1.5979    2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    1.6582    3.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.6087    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -0.4425    0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0837   -0.3124   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -0.3920   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8592    0.9521   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3874    1.8640    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    3.1405    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    0.9357   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.0741   -0.8775 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1966    0.0612   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.4245   -1.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9562   -0.5773   -2.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7528   -1.1282   -3.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -1.7448   -3.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2302    0.0097   -2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.4946   -0.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8330    1.0626   -0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    0.4029   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2096    1.3613    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5267    1.0002    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -0.2460    2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5648    1.3789    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2592    1.5496   -0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5745    1.9708    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2253    0.2122   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9812    0.2878   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8206   -0.1284   -1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7383   -1.5423   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8835   -1.5248   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3759   -2.7357   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.6970    0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8374   -1.4254   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.8461    1.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7288   -2.0986    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   -1.8067    2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6159   -2.8075    3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -2.1399    1.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1149   -3.1960    1.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042   -0.8545    1.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2212   -1.2826    0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2571   -0.6010   -0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0570    0.3492   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1358    1.0977   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0854    2.0915   -2.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4787    1.4729   -1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007594 (Acarviostatin I03)


  Mrv1652307012119523D          

129134  0  0  0  0            999 V2000
   -7.8205    1.5404    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    0.2006    0.8139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4780    0.4871    2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.5309    2.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7148    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.5929    1.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8414    0.6930    1.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3241    1.5979    2.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2684    1.6582    3.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.6087    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -0.4425    0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0837   -0.3124   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -0.3920   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8592    0.9521   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3874    1.8640    0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9671    3.1405    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    0.9357   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -0.0741   -0.8775 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1966    0.0612   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8771    0.4245   -1.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9562   -0.5773   -2.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7528   -1.1282   -3.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5338   -1.7448   -3.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2302    0.0097   -2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.4946   -0.9113 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8330    1.0626   -0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    0.4029   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2096    1.3613    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5267    1.0002    2.2100 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9603   -0.2460    2.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5648    1.3789    1.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2592    1.5496   -0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5745    1.9708    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2253    0.2122   -0.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9812    0.2878   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8206   -0.1284   -1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7383   -1.5423   -1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    1.5811   -0.4834 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8711    1.2706    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066    1.7628   -1.6125 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3044    2.0372   -2.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.4315   -0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9922   -2.4172   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.5248   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3759   -2.7357   -0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.6970    0.1680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8374   -1.4254   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.8461    1.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7288   -2.0986    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   -1.8067    2.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6159   -2.8075    3.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806   -2.1399    1.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1149   -3.1960    1.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042   -0.8545    1.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2212   -1.2826    0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2571   -0.6010   -0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0570    0.3492   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1358    1.0977   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0854    2.0915   -2.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0209    1.8264   -3.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3566    0.8757   -0.8102 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4787    1.4729   -1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6591   -0.5949   -0.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5318   -0.7941    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4503   -1.4793   -0.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1689   -2.0499   -1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496    1.6556    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    2.3288    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    1.6726   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672   -0.0678    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -0.3112    3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -0.4423    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    1.2947    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.2760    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.5920    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    2.2762    3.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5461    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.6027    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    1.4229   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    1.4923    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    1.9651    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    3.3913   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    0.0688   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511    0.5612   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706   -1.4413   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462   -0.2007   -4.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -1.7002   -3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261   -2.7274   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5425   -0.3098   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -0.4182    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    2.4063    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325    0.9357    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7358    1.7276    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931   -0.4547    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7862    2.3307   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0371    1.2955    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6313   -0.5569   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0049    1.2672   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429    0.1369   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1408   -1.9320   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016    2.5670   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.9481    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    2.5835   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    3.0351   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753   -1.6029    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -2.9528   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.3995   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -3.0536    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.6005    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.8473   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.6815    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.4891    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -1.5334    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -3.5058    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961   -2.2864    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334   -3.5224    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247   -0.6585    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2654   -2.3458    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7623    0.0798    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1705    0.4618   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2123    3.0934   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0584    2.0789   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8947    2.2799   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2462    1.3602    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2451    1.3268   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2451   -0.8454   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2483   -1.6259    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5704   -2.2905    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9465   -2.0096   -2.4459 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
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 25 38  1  0  0  0  0
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 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 11 46  1  0  0  0  0
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  4 50  1  0  0  0  0
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 55 56  1  0  0  0  0
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 58 59  1  0  0  0  0
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 54  2  1  0  0  0  0
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 48  6  1  0  0  0  0
 44 13  1  0  0  0  0
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  1 67  1  0  0  0  0
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 63126  1  6  0  0  0
 64127  1  0  0  0  0
 65128  1  1  0  0  0
 66129  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]6([H])C([H])([H])O[H])O[C@]5([H])C([H])([H])O[H])O[C@]4([H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)19(47)17(10)45)18(46)25(53)34(58-8)63-30-12(5-41)60-36(26(54)21(30)49)65-32-14(7-43)62-37(28(56)23(32)51)66-31-13(6-42)61-35(27(55)22(31)50)64-29-11(4-40)59-33(57)24(52)20(29)48/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
XGKPYUXGYWIVHJ-VHZKQMFCSA-N

> <FORMULA>
C37H63NO28

> <MOLECULAR_WEIGHT>
969.89

> <EXACT_MASS>
969.353660393

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.06073772420326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-11.156230148

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.820292615276783

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.1796967513029

> <JCHEM_PKA_STRONGEST_BASIC>
7.03159211876925

> <JCHEM_POLAR_SURFACE_AREA>
479.4700000000001

> <JCHEM_REFRACTIVITY>
202.42900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007594 (Acarviostatin I03)

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
   -7.8205    1.5404    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    0.2006    0.8139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4780    0.4871    2.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.5309    2.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7381   -0.7148    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.5929    1.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007594 (Acarviostatin I03)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.821   1.540   0.406  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.222   0.201   0.814  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.478   0.487   2.003  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.634  -0.531   2.323  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.738  -0.715   1.302  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.412  -0.593   1.799  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.841   0.693   1.289  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.324   1.598   2.413  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.268   1.658   3.406  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.941   0.609   0.266  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.061  -0.443   0.367  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.084  -0.312  -0.572  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.219  -0.392  -0.022  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.859   0.952  -0.243  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.387   1.864   0.881  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.967   3.140   0.673  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.233   0.936  -0.129  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.835  -0.074  -0.878  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.197   0.061  -0.689  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.877   0.425  -1.846  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.956  -0.577  -2.176  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.753  -1.128  -3.601  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.534  -1.745  -3.760  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.230   0.010  -2.202  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.561   0.495  -0.911  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.833   1.063  -0.990  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.767   0.403  -0.156  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.210   1.361   0.883  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.527   1.000   2.210  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.960  -0.246   2.664  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.565   1.379   1.160  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.259   1.550  -0.030  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.575   1.971   0.198  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.225   0.212  -0.737  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.981   0.288  -1.914  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.821  -0.128  -1.073  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.738  -1.542  -1.065  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.607   1.581  -0.483  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.871   1.271   0.649  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.607   1.763  -1.613  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.304   2.037  -2.784  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.391  -1.432  -0.464  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.992  -2.417  -1.205  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.884  -1.525  -0.732  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.376  -2.736  -0.333  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.929  -1.697   0.168  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.837  -1.425  -0.845  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.691  -1.846   1.461  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.729  -2.099   2.448  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.433  -1.807   2.567  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.616  -2.808   3.008  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.281  -2.140   1.402  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.115  -3.196   1.736  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.204  -0.855   1.136  0.00  0.00           C+0
HETATM   55  N   UNK     0      -9.221  -1.283   0.336  0.00  0.00           N+0
HETATM   56  C   UNK     0     -10.257  -0.601  -0.190  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.057   0.349  -1.321  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.136   1.098  -1.626  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.085   2.091  -2.734  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.021   1.826  -3.736  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.357   0.876  -0.810  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.479   1.473  -1.435  0.00  0.00           O+0
HETATM   63  C   UNK     0     -12.659  -0.595  -0.754  0.00  0.00           C+0
HETATM   64  O   UNK     0     -13.532  -0.794   0.322  0.00  0.00           O+0
HETATM   65  C   UNK     0     -11.450  -1.479  -0.609  0.00  0.00           C+0
HETATM   66  O   UNK     0     -11.169  -2.050  -1.833  0.00  0.00           O+0
HETATM   67  H   UNK     0      -8.850   1.656   0.766  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.156   2.329   0.910  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.668   1.673  -0.665  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.467  -0.068   0.061  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.165  -0.311   3.310  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.481  -0.442   2.924  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.711   1.295   0.872  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.363   1.276   2.811  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.147   2.592   1.905  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.998   2.276   3.107  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.685  -0.546   1.405  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.118  -0.603   1.055  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.567   1.423  -1.200  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.870   1.492   1.827  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.310   1.965   0.958  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.977   3.391  -0.263  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.633   0.069  -1.965  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.251   0.561  -2.720  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.971  -1.441  -1.508  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.746  -0.201  -4.243  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.621  -1.700  -3.928  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.626  -2.727  -3.950  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.543  -0.310  -0.177  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.200  -0.418   0.332  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.845   2.406   0.668  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.432   0.936   2.087  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.736   1.728   3.004  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.793  -0.455   2.171  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.786   2.331  -0.674  0.00  0.00           H+0
HETATM   96  H   UNK     0      15.037   1.296   0.744  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.631  -0.557  -0.045  0.00  0.00           H+0
HETATM   98  H   UNK     0      14.005   1.267  -2.152  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.643   0.137  -2.150  0.00  0.00           H+0
HETATM  100  H   UNK     0      12.141  -1.932  -1.870  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.102   2.567  -0.360  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.075   1.948   1.357  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.914   2.583  -1.431  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.444   3.035  -2.859  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.575  -1.603   0.624  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.392  -2.953  -1.776  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.792  -1.399  -1.843  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.830  -3.054   0.512  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.340  -2.600   0.010  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.732  -1.847  -0.691  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.429  -2.682   1.407  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.796  -1.489   3.216  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.107  -1.533   3.439  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.511  -3.506   2.321  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.696  -2.286   0.497  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.933  -3.522   2.660  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.525  -0.659   2.226  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.265  -2.346   0.262  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.762   0.080   0.616  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.171   0.462  -1.898  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.212   3.093  -2.289  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.058   2.079  -3.152  0.00  0.00           H+0
HETATM  123  H   UNK     0     -12.895   2.280  -3.564  0.00  0.00           H+0
HETATM  124  H   UNK     0     -12.246   1.360   0.183  0.00  0.00           H+0
HETATM  125  H   UNK     0     -14.245   1.327  -0.822  0.00  0.00           H+0
HETATM  126  H   UNK     0     -13.245  -0.845  -1.684  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.248  -1.626   0.787  0.00  0.00           H+0
HETATM  128  H   UNK     0     -11.570  -2.291   0.135  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.947  -2.010  -2.446  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   54   70                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   50   71                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   48   72                                             
CONECT    7    6    8   10   73                                             
CONECT    8    7    9   74   75                                             
CONECT    9    8   76                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   46   77                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   44   78                                             
CONECT   14   13   15   17   79                                             
CONECT   15   14   16   80   81                                             
CONECT   16   15   82                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   42   83                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   40   84                                             
CONECT   21   20   22   24   85                                             
CONECT   22   21   23   86   87                                             
CONECT   23   22   88                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   38   89                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   36   90                                             
CONECT   28   27   29   31   91                                             
CONECT   29   28   30   92   93                                             
CONECT   30   29   94                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   34   95                                             
CONECT   33   32   96                                                       
CONECT   34   32   35   36   97                                             
CONECT   35   34   98                                                       
CONECT   36   34   37   27   99                                             
CONECT   37   36  100                                                       
CONECT   38   25   39   40  101                                             
CONECT   39   38  102                                                       
CONECT   40   38   41   20  103                                             
CONECT   41   40  104                                                       
CONECT   42   18   43   44  105                                             
CONECT   43   42  106                                                       
CONECT   44   42   45   13  107                                             
CONECT   45   44  108                                                       
CONECT   46   11   47   48  109                                             
CONECT   47   46  110                                                       
CONECT   48   46   49    6  111                                             
CONECT   49   48  112                                                       
CONECT   50    4   51   52  113                                             
CONECT   51   50  114                                                       
CONECT   52   50   53   54  115                                             
CONECT   53   52  116                                                       
CONECT   54   52   55    2  117                                             
CONECT   55   54   56  118                                                  
CONECT   56   55   57   65  119                                             
CONECT   57   56   58  120                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60  121  122                                             
CONECT   60   59  123                                                       
CONECT   61   58   62   63  124                                             
CONECT   62   61  125                                                       
CONECT   63   61   64   65  126                                             
CONECT   64   63  127                                                       
CONECT   65   63   66   56  128                                             
CONECT   66   65  129                                                       
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    4                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   11                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   25                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
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   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   59                                                            
CONECT  122   59                                                            
CONECT  123   60                                                            
CONECT  124   61                                                            
CONECT  125   62                                                            
CONECT  126   63                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   66                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  268    0
END
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3D PDB for NP0007594 (Acarviostatin I03)

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SMILES for NP0007594 (Acarviostatin I03)
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]6([H])C([H])([H])O[H])O[C@]5([H])C([H])([H])O[H])O[C@]4([H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0007594 (Acarviostatin I03)
InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)19(47)17(10)45)18(46)25(53)34(58-8)63-30-12(5-41)60-36(26(54)21(30)49)65-32-14(7-43)62-37(28(56)23(32)51)66-31-13(6-42)61-35(27(55)22(31)50)64-29-11(4-40)59-33(57)24(52)20(29)48/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC37H63NO28
Average Mass969.8900 Da
Monoisotopic Mass969.35366 Da
IUPAC Name(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional Name(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C37H63NO28/c1-8-15(38-10-2-9(3-39)16(44)19(47)17(10)45)18(46)25(53)34(58-8)63-30-12(5-41)60-36(26(54)21(30)49)65-32-14(7-43)62-37(28(56)23(32)51)66-31-13(6-42)61-35(27(55)22(31)50)64-29-11(4-40)59-33(57)24(52)20(29)48/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+/m1/s1
InChI KeyXGKPYUXGYWIVHJ-VHZKQMFCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces coelicoflavusLOTUS Database
Streptomyces coelicoflavus ZG0656NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-11ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)11.18ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area479.47 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity202.43 m³·mol⁻¹ChemAxon
Polarizability93.06 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024628  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102453870  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References