NP-MRD: Showing NP-Card for (7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+ (NP0025288)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:02 UTC

Updated at

2021-06-29 23:50:09 UTC

NP-MRD ID

NP0025288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+

Provided By

JEOL Database JEOL Logo

Description

(7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+ is found in Symplocos caudata. (7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+ was first documented in 2008 (Hau, C., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{4-[(1S,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 74 76  0  0  0  0            999 V2000
    4.6239    2.7551    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.5445   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.7204   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    2.9093   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.0157   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.1290    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6454    4.5632    1.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5875    4.6441    2.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0573    3.9378    3.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.9913   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1068    2.6288   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.3960   -3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.1999   -4.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974    1.3102   -5.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1043    0.3108   -6.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4478   -0.7736    1.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7069    2.6627   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2518   -0.9054   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0849   -0.4182   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.3106    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.5282   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.8705    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.2811    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.2289    3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.6143    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -1.5580    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -0.4753    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -0.6473   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -2.7882   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -3.1038    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -2.9487   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.7522   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -1.1071   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -2.5596   -4.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.0576   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 31  1  0  0  0  0
  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 29 26  1  0  0  0  0
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 22 35  2  0  0  0  0
  8  9  1  0  0  0  0
 26 25  1  0  0  0  0
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 35 38  1  0  0  0  0
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 25 24  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
 26 27  1  0  0  0  0
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 17 56  1  6  0  0  0
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 15 53  1  0  0  0  0
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  4 42  1  0  0  0  0
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  1 39  1  0  0  0  0
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 18 57  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 16 55  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    4.6239    2.7551    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.5445   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.7204   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    2.9093   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.0157   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.1290    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    4.5632    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    4.6441    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    3.9378    3.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7383    2.8066   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.6288   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.3960   -3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.1999   -4.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974    1.3102   -5.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.3108   -6.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -0.0985   -3.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3108    0.0802   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.6388   -2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -0.7318   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.2344   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.6527   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -2.2151   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.3501    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5 10  1  0
 20 21  2  0
 10 11  2  0
 11 12  1  0
 31 29  1  0
  5  6  1  0
 21 22  1  0
  6  7  1  0
 29 26  1  0
  7  8  1  0
 22 35  2  0
  8  9  1  0
 26 25  1  0
  3  2  1  0
 35 38  1  0
  2  1  1  0
 25 24  1  0
 17 18  1  0
 38 19  2  0
 35 36  1  0
 19 20  1  0
 36 37  1  0
 22 23  1  0
 15 16  1  0
 26 27  1  0
 24 23  1  0
 24 60  1  6
 29 65  1  1
 30 66  1  0
 31 67  1  6
 32 68  1  0
 33 69  1  1
 34 70  1  0
 27 62  1  0
 27 63  1  0
 26 61  1  6
 28 64  1  0
 20 58  1  0
 21 59  1  0
 38 74  1  0
 17 56  1  6
 14 52  1  6
 15 53  1  0
 15 54  1  0
  4 42  1  0
 10 50  1  0
 11 51  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 18 57  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 16 55  1  0
M  END


  Mrv1652306192119273D          

 74 76  0  0  0  0            999 V2000
    4.6239    2.7551    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.5445   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.7204   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    2.9093   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.0157   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.1290    0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6454    4.5632    1.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5875    4.6441    2.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0573    3.9378    3.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.9913   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    2.8066   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.6288   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.3960   -3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.1999   -4.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974    1.3102   -5.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1043    0.3108   -6.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -0.0985   -3.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3108    0.0802   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.6388   -2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -0.7318   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.2344   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.6527   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -2.2151   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.3501    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0162   -0.8034    1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    0.0235    1.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8877    0.5776    3.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6335    1.2655    3.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -0.7736    1.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5694    0.0696    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -1.4149    0.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7905   -2.2518    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -2.2307   -0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6197   -2.7464   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.6120   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -2.1087   -2.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.1233   -4.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.0970   -3.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    3.7621    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    2.6627   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.9894    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    2.9446    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    2.4977    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.7049    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    4.9576    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    5.1999    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    4.2454    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    5.6894    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    2.9885    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    3.1011   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.7966   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.1668   -4.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    2.2914   -6.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    1.2085   -5.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.3978   -7.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.9054   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.9877   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -0.4182   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.3106    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.5282   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.8705    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.2811    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.2289    3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.6143    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -1.5580    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -0.4753    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -0.6473   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -2.7882   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -3.1038    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -2.9487   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.7522   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -1.1071   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -2.5596   -4.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.0576   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 17  1  0  0  0  0
 29 30  1  0  0  0  0
 17 14  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 33 34  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12  3  2  0  0  0  0
 27 28  1  0  0  0  0
  3  4  1  0  0  0  0
 24 33  1  0  0  0  0
  4  5  2  0  0  0  0
 33 31  1  0  0  0  0
  5 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 31 29  1  0  0  0  0
  5  6  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 29 26  1  0  0  0  0
  7  8  1  0  0  0  0
 22 35  2  0  0  0  0
  8  9  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  1  0  0  0  0
 35 38  1  0  0  0  0
  2  1  1  0  0  0  0
 25 24  1  0  0  0  0
 17 18  1  0  0  0  0
 38 19  2  0  0  0  0
 35 36  1  0  0  0  0
 19 20  1  0  0  0  0
 36 37  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
 26 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 60  1  6  0  0  0
 29 65  1  1  0  0  0
 30 66  1  0  0  0  0
 31 67  1  6  0  0  0
 32 68  1  0  0  0  0
 33 69  1  1  0  0  0
 34 70  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 26 61  1  6  0  0  0
 28 64  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 38 74  1  0  0  0  0
 17 56  1  6  0  0  0
 14 52  1  6  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  4 42  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
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  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 18 57  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 16 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025288

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22-,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
VHHJRIJKJTYYIZ-HKSLGXITSA-N

> <FORMULA>
C26H36O12

> <MOLECULAR_WEIGHT>
540.562

> <EXACT_MASS>
540.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.53626875761436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1S,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.6417180600000002

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.980499457713268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.167570245559753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996735257

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
132.2824

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1S,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    4.6239    2.7551    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.5445   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.7204   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    2.9093   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.0157   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.1290    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    4.5632    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    4.6441    2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    3.9378    3.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    2.9913   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    2.8066   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.6288   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.3960   -3.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    1.1999   -4.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4974    1.3102   -5.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.3108   -6.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -0.0985   -3.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3108    0.0802   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.6388   -2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -0.7318   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -1.2344   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.6527   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -2.2151   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -1.3501    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0162   -0.8034    1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    0.0235    1.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8877    0.5776    3.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.2655    3.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4478   -0.7736    1.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5694    0.0696    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -1.4149    0.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7905   -2.2518    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -2.2307   -0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6197   -2.7464   -1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.6120   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -2.1087   -2.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -2.1233   -4.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.0970   -3.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    3.7621    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    2.6627   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.9894    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    2.9446    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    2.4977    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    2.7049    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    4.9576    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    5.1999    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    4.2454    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098    5.6894    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1738    3.1011   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0849   -0.4182   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.3106    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.5282   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.8705    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.2811    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.624   2.755   0.078  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.020   2.545  -1.192  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.661   2.720  -1.271  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.810   2.909  -0.182  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.422   3.016  -0.370  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.487   3.129   0.826  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.645   4.563   1.325  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.587   4.644   2.522  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.057   3.938   3.634  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.104   2.991  -1.667  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.738   2.807  -2.761  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.107   2.629  -2.558  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.963   2.396  -3.603  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.670   1.200  -4.358  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.497   1.310  -5.648  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.104   0.311  -6.585  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.069  -0.099  -3.590  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.311   0.080  -2.898  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.982  -0.639  -2.664  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.152  -0.732  -1.276  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.133  -1.234  -0.464  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.068  -1.653  -1.033  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.000  -2.215  -0.199  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.125  -1.350   0.041  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.016  -0.803   1.367  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.140   0.024   1.724  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.888   0.578   3.132  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.634   1.266   3.162  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.448  -0.774   1.690  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.569   0.070   1.958  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.623  -1.415   0.317  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.790  -2.252   0.339  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.392  -2.231  -0.066  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.620  -2.746  -1.386  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.252  -1.612  -2.422  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.440  -2.109  -2.891  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.630  -2.123  -4.302  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.772  -1.097  -3.225  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.417   3.762   0.456  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.707   2.663  -0.048  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.307   1.989   0.794  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.194   2.945   0.833  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.071   2.498   1.619  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.468   2.705   0.580  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.338   4.958   1.612  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.030   5.200   0.519  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.579   4.245   2.284  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.710   5.689   2.822  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.288   2.989   3.522  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.174   3.101  -1.829  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.319   2.797  -3.762  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.616   1.167  -4.661  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.345   2.291  -6.112  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.569   1.208  -5.441  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.700   0.398  -7.351  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.252  -0.905  -4.311  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.287   0.988  -2.530  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.085  -0.418  -0.812  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.282  -1.311   0.610  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.168  -0.528  -0.688  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.176   0.871   1.027  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.668   1.281   3.436  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.831  -0.229   3.871  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.989   0.614   2.813  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.439  -1.558   2.457  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.356  -0.475   1.747  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.826  -0.647  -0.440  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.730  -2.788  -0.479  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.301  -3.104   0.593  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.734  -2.949  -1.758  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.882  -2.752  -4.795  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.629  -1.107  -4.710  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.614  -2.560  -4.501  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.666  -1.058  -4.305  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3   12    4    2                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4   10    6                                                  
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   49                                                       
CONECT   10    5   11   50                                                  
CONECT   11   10   12   51                                                  
CONECT   12   13    3   11                                                  
CONECT   13   14   12                                                       
CONECT   14   17   15   13   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   15   55                                                       
CONECT   17   19   14   18   56                                             
CONECT   18   17   57                                                       
CONECT   19   17   38   20                                                  
CONECT   20   21   19   58                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   35   23                                                  
CONECT   23   22   24                                                       
CONECT   24   33   25   23   60                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   61                                             
CONECT   27   28   26   62   63                                             
CONECT   28   27   64                                                       
CONECT   29   30   31   26   65                                             
CONECT   30   29   66                                                       
CONECT   31   32   33   29   67                                             
CONECT   32   31   68                                                       
CONECT   33   34   24   31   69                                             
CONECT   34   33   70                                                       
CONECT   35   22   38   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   71   72   73                                             
CONECT   38   35   19   74                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    0.3187    2.7966   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    1.1668   -4.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    2.2914   -6.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    1.2085   -5.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.3978   -7.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -0.9054   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.9877   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -0.4182   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.3106    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.5282   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.8705    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    1.2811    3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.2289    3.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    0.6143    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -1.5580    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -0.4753    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -0.6473   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302   -2.7882   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -3.1038    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339   -2.9487   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -2.7522   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -1.1071   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -2.5596   -4.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.0576   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 17  1  0
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 16 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-[3-Methoxy-4-[(1S,2S)-1-(hydroxymethyl)-2-hydroxy-2-[3-methoxy-4-(b-D-glucopyranosyloxy)phenyl]ethoxy]phenyl]propane-1-ol	Generator
3-[3-Methoxy-4-[(1S,2S)-1-(hydroxymethyl)-2-hydroxy-2-[3-methoxy-4-(β-D-glucopyranosyloxy)phenyl]ethoxy]phenyl]propane-1-ol	Generator

Chemical Formula

C₂₆H₃₆O₁₂

Average Mass

540.5620 Da

Monoisotopic Mass

540.22068 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(1S,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(1S,2S)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H36O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21+,22-,23+,24-,25+,26+/m0/s1

InChI Key

VHHJRIJKJTYYIZ-HKSLGXITSA-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
Symplocos caudata	JEOL database	Hau, C., et al, Phytochem. 69, 788 (2008)

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	0.16	ALOGPS
logP	-0.64	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	132.28 m³·mol⁻¹	ChemAxon
Polarizability	54.54 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101847674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hau, C., et al. (2008). Hau, C., et al, Phytochem. 69, 788 (2008). Phytochem..

Showing NP-Card for (7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+ (NP0025288)

MOL for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

3D MOL for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

3D SDF for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

3D-SDF for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

PDB for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

3D PDB for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

SMILES for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

INCHI for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

Structure for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)

3D Structure for NP0025288 ((7S,8S)-threo-7,9,9'-trihydroxy-3,3,-dimethoxy-8-O-4'-neolignan-4-O-beta-+)