NP-MRD: Showing NP-Card for orchioside A (NP0031046)

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Record Information

Version

2.0

Created at

2021-06-19 22:14:25 UTC

Updated at

2021-06-29 23:59:23 UTC

NP-MRD ID

NP0031046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

orchioside A

Provided By

JEOL Database JEOL Logo

Description

Curculigoside D belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. orchioside A is found in Curculigo orchioides. orchioside A was first documented in 2005 (Gupta, M., et al.). Based on a literature review very few articles have been published on curculigoside D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100143D          

 59 61  0  0  0  0            999 V2000
    6.3033    2.1177   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.7294   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.7057    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.0222    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -1.0712    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -1.3876    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -2.4402    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.6547    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.0250    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.2317    3.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    0.3710    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1046    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.1197    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.4456   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.0933   -0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3062    0.2172   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.3096   -3.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4837   -4.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.3784   -3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.4914   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.7207   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.8459   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -1.8979    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8494   -3.1915   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -4.2499    0.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4954   -5.5585   -0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0515   -5.4616   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -4.2884    2.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157   -5.2889    2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.9240    2.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0084   -2.9264    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.8007    1.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7134   -0.5463    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.4622   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.9569   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.3046   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    0.1893    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.6466    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -2.5959    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.2622    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.8024    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.6564    4.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.0711   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.2572    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.0061   -3.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.3987   -5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.9876   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.1849   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.7273    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -4.0796    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -5.7513   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -6.4121    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -4.5886   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -4.5283    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -5.1313    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -2.7603    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.9885    4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.8746    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.1480    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 16 15  1  0  0  0  0
 28 29  1  0  0  0  0
 15 14  1  0  0  0  0
 30 31  1  0  0  0  0
 14 12  1  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 11  3  2  0  0  0  0
 23 32  1  0  0  0  0
  3  4  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  2  0  0  0  0
 32 30  1  0  0  0  0
  5  6  1  0  0  0  0
 20 19  2  0  0  0  0
  6  8  2  0  0  0  0
  8 11  1  0  0  0  0
 30 28  1  0  0  0  0
  6  7  1  0  0  0  0
 19 18  1  0  0  0  0
  3  2  1  0  0  0  0
 28 25  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  2  0  0  0  0
  8  9  1  0  0  0  0
 25 24  1  0  0  0  0
  9 10  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 23 49  1  1  0  0  0
 28 54  1  6  0  0  0
 29 55  1  0  0  0  0
 30 56  1  1  0  0  0
 31 57  1  0  0  0  0
 32 58  1  6  0  0  0
 33 59  1  0  0  0  0
 26 51  1  0  0  0  0
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 25 50  1  1  0  0  0
 20 48  1  0  0  0  0
 19 47  1  0  0  0  0
 18 46  1  0  0  0  0
 17 45  1  0  0  0  0
 15 43  1  0  0  0  0
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  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 27 53  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.3033    2.1177   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.7294   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.7057    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.0222    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -1.0712    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -1.3876    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -2.4402    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.6547    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.0250    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.2317    3.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    0.3710    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1046    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.1197    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.4456   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.0933   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.2172   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.3096   -3.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4837   -4.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.3784   -3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8494   -3.1915   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0974    2.9569   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.3046   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0702   -1.6466    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -2.5959    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.2622    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.8024    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.6564    4.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 15  1  0
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 15 14  1  0
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 14 12  1  0
 32 33  1  0
 12 11  1  0
 12 13  2  0
 11  3  2  0
 23 32  1  0
  3  4  1  0
 21 20  1  0
  4  5  2  0
 32 30  1  0
  5  6  1  0
 20 19  2  0
  6  8  2  0
  8 11  1  0
 30 28  1  0
  6  7  1  0
 19 18  1  0
  3  2  1  0
 28 25  1  0
  2  1  1  0
 18 17  2  0
  8  9  1  0
 25 24  1  0
  9 10  1  0
 17 16  1  0
 21 22  1  0
 16 21  2  0
 26 27  1  0
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 23 22  1  0
 23 49  1  1
 28 54  1  6
 29 55  1  0
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  1 34  1  0
  1 35  1  0
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 10 40  1  0
 10 41  1  0
 10 42  1  0
 27 53  1  0
M  END


  Mrv1652306202100143D          

 59 61  0  0  0  0            999 V2000
    6.3033    2.1177   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.7294   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.7057    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.0222    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -1.0712    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -1.3876    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -2.4402    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.6547    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.0250    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.2317    3.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    0.3710    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1046    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.1197    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.4456   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.0933   -0.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3062    0.2172   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.3096   -3.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4837   -4.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.3784   -3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.4914   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.7207   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.8459   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -1.8979    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8494   -3.1915   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -4.2499    0.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4954   -5.5585   -0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0515   -5.4616   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -4.2884    2.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157   -5.2889    2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.9240    2.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0084   -2.9264    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.8007    1.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7134   -0.5463    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.4622   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.9569   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.3046   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    0.1893    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.6466    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -2.5959    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.2622    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.8024    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.6564    4.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.0711   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.2572    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.0061   -3.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.3987   -5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.9876   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.1849   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.7273    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -4.0796    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -5.7513   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -6.4121    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -4.5886   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -4.5283    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -5.1313    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -2.7603    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.9885    4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.8746    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.1480    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0  0  0  0
 16 15  1  0  0  0  0
 28 29  1  0  0  0  0
 15 14  1  0  0  0  0
 30 31  1  0  0  0  0
 14 12  1  0  0  0  0
 32 33  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 11  3  2  0  0  0  0
 23 32  1  0  0  0  0
  3  4  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  2  0  0  0  0
 32 30  1  0  0  0  0
  5  6  1  0  0  0  0
 20 19  2  0  0  0  0
  6  8  2  0  0  0  0
  8 11  1  0  0  0  0
 30 28  1  0  0  0  0
  6  7  1  0  0  0  0
 19 18  1  0  0  0  0
  3  2  1  0  0  0  0
 28 25  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  2  0  0  0  0
  8  9  1  0  0  0  0
 25 24  1  0  0  0  0
  9 10  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 23 49  1  1  0  0  0
 28 54  1  6  0  0  0
 29 55  1  0  0  0  0
 30 56  1  1  0  0  0
 31 57  1  0  0  0  0
 32 58  1  6  0  0  0
 33 59  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 25 50  1  1  0  0  0
 20 48  1  0  0  0  0
 19 47  1  0  0  0  0
 18 46  1  0  0  0  0
 17 45  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O11/c1-29-14-8-7-12(24)20(30-2)16(14)21(28)31-10-11-5-3-4-6-13(11)32-22-19(27)18(26)17(25)15(9-23)33-22/h3-8,15,17-19,22-27H,9-10H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1

> <INCHI_KEY>
FUMJMMSKXPMVAE-DRASZATQSA-N

> <FORMULA>
C22H26O11

> <MOLECULAR_WEIGHT>
466.439

> <EXACT_MASS>
466.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.053218400749984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.5106546293333336

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204213928599158

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.217925446816471

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344897183

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
111.72850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.3033    2.1177   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4180   -0.2317    3.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    0.3710    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1046    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.1197    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9043    1.0933   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.2172   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2426   -0.4837   -4.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.3784   -3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.4914   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.7207   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.8459   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -1.8979    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8494   -3.1915   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -4.2499    0.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4954   -5.5585   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -5.4616   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -4.2884    2.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157   -5.2889    2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.9240    2.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0084   -2.9264    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.8007    1.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7134   -0.5463    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.4622   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.9569   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.3046   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    0.1893    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.6466    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -2.5959    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.2622    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.8024    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.6564    4.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.0711   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.2572    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.0061   -3.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.3987   -5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.9876   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.1849   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.7273    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -4.0796    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -5.7513   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -6.4121    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -4.5886   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -4.5283    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -5.1313    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -2.7603    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.9885    4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.8746    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.1480    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 16 15  1  0
 28 29  1  0
 15 14  1  0
 30 31  1  0
 14 12  1  0
 32 33  1  0
 12 11  1  0
 12 13  2  0
 11  3  2  0
 23 32  1  0
  3  4  1  0
 21 20  1  0
  4  5  2  0
 32 30  1  0
  5  6  1  0
 20 19  2  0
  6  8  2  0
  8 11  1  0
 30 28  1  0
  6  7  1  0
 19 18  1  0
  3  2  1  0
 28 25  1  0
  2  1  1  0
 18 17  2  0
  8  9  1  0
 25 24  1  0
  9 10  1  0
 17 16  1  0
 21 22  1  0
 16 21  2  0
 26 27  1  0
 25 26  1  0
 23 22  1  0
 23 49  1  1
 28 54  1  6
 29 55  1  0
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 26 51  1  0
 26 52  1  0
 25 50  1  1
 20 48  1  0
 19 47  1  0
 18 46  1  0
 17 45  1  0
 15 43  1  0
 15 44  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.303   2.118  -1.040  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.073   1.729  -0.441  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.106   0.706   0.469  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.253  -0.022   0.808  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.181  -1.071   1.731  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.966  -1.388   2.323  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.927  -2.440   3.192  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.817  -0.655   2.031  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.643  -1.025   2.636  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.418  -0.232   3.808  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.887   0.371   1.085  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.671   1.105   0.721  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.282   2.120   1.272  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.081   0.446  -0.303  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.904   1.093  -0.788  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.306   0.217  -1.856  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.784   0.310  -3.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.243  -0.484  -4.187  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.785  -1.378  -3.899  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.260  -1.491  -2.594  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.696  -0.721  -1.575  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.203  -0.846  -0.307  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.533  -1.898   0.421  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.849  -3.192  -0.108  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.187  -4.250   0.610  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.495  -5.559  -0.124  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.052  -5.462  -1.480  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.672  -4.288   2.062  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.016  -5.289   2.814  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.436  -2.924   2.712  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.008  -2.926   4.031  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.043  -1.801   1.874  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.713  -0.546   2.492  0.00  0.00           O+0
HETATM   34  H   UNK     0       7.019   2.462  -0.286  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.097   2.957  -1.711  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.721   1.305  -1.642  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.220   0.189   0.362  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.070  -1.647   1.977  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.986  -2.596   3.394  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.279  -0.262   4.485  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.177   0.802   3.547  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.560  -0.656   4.337  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.165   2.071  -1.212  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.188   1.257   0.025  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.585   1.006  -3.416  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.620  -0.399  -5.203  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.216  -1.988  -4.689  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.066  -2.185  -2.369  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.552  -1.727   0.391  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.897  -4.080   0.558  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.573  -5.751  -0.150  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.007  -6.412   0.340  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.356  -4.589  -1.796  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.742  -4.528   2.102  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.239  -5.131   3.746  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.637  -2.760   2.861  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.003  -1.988   4.312  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.138  -1.875   1.897  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.030   0.148   1.882  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3   11    4    2                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   39                                                       
CONECT    8    6   11    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   40   41   42                                             
CONECT   11   12    3    8                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   16   14   43   44                                             
CONECT   16   15   17   21                                                  
CONECT   17   18   16   45                                                  
CONECT   18   19   17   46                                                  
CONECT   19   20   18   47                                                  
CONECT   20   21   19   48                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23                                                       
CONECT   23   24   32   22   49                                             
CONECT   24   23   25                                                       
CONECT   25   28   24   26   50                                             
CONECT   26   27   25   51   52                                             
CONECT   27   26   53                                                       
CONECT   28   29   30   25   54                                             
CONECT   29   28   55                                                       
CONECT   30   31   32   28   56                                             
CONECT   31   30   57                                                       
CONECT   32   33   23   30   58                                             
CONECT   33   32   59                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
    6.3033    2.1177   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    1.7294   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    0.7057    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.0222    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -1.0712    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -1.3876    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -2.4402    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.6547    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.0250    2.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.2317    3.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    0.3710    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1046    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    2.1197    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.4456   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    1.0933   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.2172   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    0.3096   -3.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -0.4837   -4.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.3784   -3.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.4914   -2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -0.7207   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.8459   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -1.8979    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8494   -3.1915   -0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -4.2499    0.6097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4954   -5.5585   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -5.4616   -1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -4.2884    2.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157   -5.2889    2.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -2.9240    2.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0084   -2.9264    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.8007    1.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7134   -0.5463    2.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.4622   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    2.9569   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.3046   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    0.1893    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0702   -1.6466    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -2.5959    3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.2622    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.8024    3.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.6564    4.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.0711   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    1.2572    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.0061   -3.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.3987   -5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.9876   -4.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.1849   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -1.7273    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -4.0796    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -5.7513   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -6.4121    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -4.5886   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -4.5283    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -5.1313    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -2.7603    2.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.9885    4.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -1.8746    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.1480    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 16 15  1  0
 28 29  1  0
 15 14  1  0
 30 31  1  0
 14 12  1  0
 32 33  1  0
 12 11  1  0
 12 13  2  0
 11  3  2  0
 23 32  1  0
  3  4  1  0
 21 20  1  0
  4  5  2  0
 32 30  1  0
  5  6  1  0
 20 19  2  0
  6  8  2  0
  8 11  1  0
 30 28  1  0
  6  7  1  0
 19 18  1  0
  3  2  1  0
 28 25  1  0
  2  1  1  0
 18 17  2  0
  8  9  1  0
 25 24  1  0
  9 10  1  0
 17 16  1  0
 21 22  1  0
 16 21  2  0
 26 27  1  0
 25 26  1  0
 23 22  1  0
 23 49  1  1
 28 54  1  6
 29 55  1  0
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 26 51  1  0
 26 52  1  0
 25 50  1  1
 20 48  1  0
 19 47  1  0
 18 46  1  0
 17 45  1  0
 15 43  1  0
 15 44  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 27 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₁₁

Average Mass

466.4390 Da

Monoisotopic Mass

466.14751 Da

IUPAC Name

(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate

Traditional Name

(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C22H26O11/c1-29-14-8-7-12(24)20(30-2)16(14)21(28)31-10-11-5-3-4-6-13(11)32-22-19(27)18(26)17(25)15(9-23)33-22/h3-8,15,17-19,22-27H,9-10H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1

InChI Key

FUMJMMSKXPMVAE-DRASZATQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Curculigo orchioides	JEOL database	Gupta, M., et al, Phytochemistry 66, 659 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
M-hydroxybenzoic acid ester
O-glycosyl compound
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzyloxycarbonyl
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
4-alkoxyphenol
Anisole
Methoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.72	ALOGPS
logP	0.51	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.73 m³·mol⁻¹	ChemAxon
Polarizability	45.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10193256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gupta, M., et al. (2005). Gupta, M., et al, Phytochemistry 66, 659 (2005) . Phytochem..

Showing NP-Card for orchioside A (NP0031046)

MOL for NP0031046 (orchioside A)

3D MOL for NP0031046 (orchioside A)

3D SDF for NP0031046 (orchioside A)

3D-SDF for NP0031046 (orchioside A)

PDB for NP0031046 (orchioside A)

3D PDB for NP0031046 (orchioside A)

SMILES for NP0031046 (orchioside A)

INCHI for NP0031046 (orchioside A)

Structure for NP0031046 (orchioside A)

3D Structure for NP0031046 (orchioside A)