NP-MRD: Showing NP-Card for 2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside (NP0040924)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:57:43 UTC

Updated at

2021-06-30 00:15:09 UTC

NP-MRD ID

NP0040924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside is found in Gentiana verna and Gentiana verna L. subsp. pontica (Soltok.) Hayek. 2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside was first documented in 2011 (Kaya, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

 52 54  0  0  0  0            999 V2000
    0.5169   -4.3879   -4.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -3.3902   -3.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -2.2611   -3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.9975   -4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.7904   -4.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.5874   -5.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.1536   -3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.3969   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.8803   -4.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0385   -2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    3.4345   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    4.0826   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    3.3371   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.9509   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.2751    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.2887   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.1041   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8715   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.4073   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7984   -0.4531    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8985    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1178   -1.8367    1.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3198   -1.1743    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.2854    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.1704    3.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.2533    2.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0432    2.4064    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.6666    0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3901    2.5043    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3075   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -4.0074   -5.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -5.2187   -3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -4.7758   -4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.6945   -5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.3722   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    4.0183   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    5.1648   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.8337    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.3527    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    0.2044   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.1128    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.4911    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -2.2091    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -2.6891    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.8012    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8187    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.6472    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.7977    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.0610    2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    2.2824    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.7322   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -1.5243   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 21  1  0  0  0  0
 30  3  2  0  0  0  0
 21 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 19  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  2  0  0  0  0
 26 27  1  0  0  0  0
  8 10  1  0  0  0  0
 28 29  1  0  0  0  0
 10 16  2  0  0  0  0
 16 14  1  0  0  0  0
 14 13  2  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 19 28  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 28 26  1  0  0  0  0
  5  6  1  0  0  0  0
  7 17  2  0  0  0  0
  3  2  1  0  0  0  0
 26 24  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  0  0  0  0
 19 41  1  1  0  0  0
 24 46  1  6  0  0  0
 25 47  1  0  0  0  0
 26 48  1  1  0  0  0
 27 49  1  0  0  0  0
 28 50  1  6  0  0  0
 29 51  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 21 42  1  1  0  0  0
 23 45  1  0  0  0  0
 30 52  1  0  0  0  0
  4 34  1  0  0  0  0
 16 40  1  0  0  0  0
 13 38  1  0  0  0  0
 12 37  1  0  0  0  0
 11 36  1  0  0  0  0
  6 35  1  0  0  0  0
 15 39  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.5169   -4.3879   -4.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -3.3902   -3.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -2.2611   -3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.9975   -4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.7904   -4.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.5874   -5.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.1536   -3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.3969   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.8803   -4.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0385   -2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    3.4345   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    4.0826   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    3.3371   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.9509   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.2751    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.2887   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.1041   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8715   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.4073   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7984   -0.4531    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8985    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1178   -1.8367    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.1743    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.2854    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.1704    3.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.2533    2.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0432    2.4064    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.6666    0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3901    2.5043    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3075   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -4.0074   -5.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -5.2187   -3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -4.7758   -4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.6945   -5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.3722   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    4.0183   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    5.1648   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.8337    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.3527    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    0.2044   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.1128    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.4911    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -2.2091    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -2.6891    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.8012    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8187    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.6472    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.7977    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.0610    2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    2.2824    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.7322   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -1.5243   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 21  1  0
 30  3  2  0
 21 20  1  0
  3  4  1  0
 20 19  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
 24 25  1  0
  8  9  2  0
 26 27  1  0
  8 10  1  0
 28 29  1  0
 10 16  2  0
 16 14  1  0
 14 13  2  0
 22 23  1  0
 13 12  1  0
 19 28  1  0
 12 11  2  0
 11 10  1  0
 28 26  1  0
  5  6  1  0
  7 17  2  0
  3  2  1  0
 26 24  1  0
 14 15  1  0
 17 18  1  0
 17 30  1  0
  2  1  1  0
 19 18  1  0
 21 22  1  0
 19 41  1  1
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  6
 29 51  1  0
 22 43  1  0
 22 44  1  0
 21 42  1  1
 23 45  1  0
 30 52  1  0
  4 34  1  0
 16 40  1  0
 13 38  1  0
 12 37  1  0
 11 36  1  0
  6 35  1  0
 15 39  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1652306212100573D          

 52 54  0  0  0  0            999 V2000
    0.5169   -4.3879   -4.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -3.3902   -3.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -2.2611   -3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.9975   -4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.7904   -4.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.5874   -5.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.1536   -3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.3969   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.8803   -4.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0385   -2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    3.4345   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    4.0826   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    3.3371   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.9509   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.2751    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.2887   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.1041   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8715   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.4073   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7984   -0.4531    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8985    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1178   -1.8367    1.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3198   -1.1743    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.2854    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.1704    3.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.2533    2.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0432    2.4064    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.6666    0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3901    2.5043    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3075   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -4.0074   -5.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -5.2187   -3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -4.7758   -4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.6945   -5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.3722   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    4.0183   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    5.1648   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.8337    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.3527    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    0.2044   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.1128    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.4911    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -2.2091    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -2.6891    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.8012    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8187    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.6472    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.7977    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.0610    2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    2.2824    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.7322   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -1.5243   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 21  1  0  0  0  0
 30  3  2  0  0  0  0
 21 20  1  0  0  0  0
  3  4  1  0  0  0  0
 20 19  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  2  0  0  0  0
 26 27  1  0  0  0  0
  8 10  1  0  0  0  0
 28 29  1  0  0  0  0
 10 16  2  0  0  0  0
 16 14  1  0  0  0  0
 14 13  2  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 19 28  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 28 26  1  0  0  0  0
  5  6  1  0  0  0  0
  7 17  2  0  0  0  0
  3  2  1  0  0  0  0
 26 24  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  0  0  0  0
 19 41  1  1  0  0  0
 24 46  1  6  0  0  0
 25 47  1  0  0  0  0
 26 48  1  1  0  0  0
 27 49  1  0  0  0  0
 28 50  1  6  0  0  0
 29 51  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 21 42  1  1  0  0  0
 23 45  1  0  0  0  0
 30 52  1  0  0  0  0
  4 34  1  0  0  0  0
 16 40  1  0  0  0  0
 13 38  1  0  0  0  0
 12 37  1  0  0  0  0
 11 36  1  0  0  0  0
  6 35  1  0  0  0  0
 15 39  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C(=C1[H])C(=O)C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-3-2-4-10(22)5-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
QYORVZINCMRBMV-LWUBGYQZSA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.386

> <EXACT_MASS>
422.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77252955429412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-(3-hydroxybenzoyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.7461635293333334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.875033776593876

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.096819795452573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095085

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
101.18380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-(3-hydroxybenzoyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.5169   -4.3879   -4.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -3.3902   -3.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -2.2611   -3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.9975   -4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.7904   -4.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.5874   -5.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.1536   -3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.3969   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.8803   -4.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0385   -2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    3.4345   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    4.0826   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    3.3371   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.9509   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.2751    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.2887   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.1041   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8715   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.4073   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7984   -0.4531    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8985    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1178   -1.8367    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.1743    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.2854    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.1704    3.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.2533    2.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0432    2.4064    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.6666    0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3901    2.5043    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3075   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -4.0074   -5.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -5.2187   -3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -4.7758   -4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.6945   -5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.3722   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    4.0183   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    5.1648   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.8337    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.3527    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    0.2044   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.1128    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.4911    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -2.2091    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -2.6891    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.8012    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8187    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.6472    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.7977    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.0610    2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    2.2824    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.7322   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -1.5243   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 21  1  0
 30  3  2  0
 21 20  1  0
  3  4  1  0
 20 19  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
 24 25  1  0
  8  9  2  0
 26 27  1  0
  8 10  1  0
 28 29  1  0
 10 16  2  0
 16 14  1  0
 14 13  2  0
 22 23  1  0
 13 12  1  0
 19 28  1  0
 12 11  2  0
 11 10  1  0
 28 26  1  0
  5  6  1  0
  7 17  2  0
  3  2  1  0
 26 24  1  0
 14 15  1  0
 17 18  1  0
 17 30  1  0
  2  1  1  0
 19 18  1  0
 21 22  1  0
 19 41  1  1
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  6
 29 51  1  0
 22 43  1  0
 22 44  1  0
 21 42  1  1
 23 45  1  0
 30 52  1  0
  4 34  1  0
 16 40  1  0
 13 38  1  0
 12 37  1  0
 11 36  1  0
  6 35  1  0
 15 39  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.517  -4.388  -4.158  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.560  -3.390  -3.143  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.183  -2.261  -3.357  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.966  -1.998  -4.476  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.658  -0.790  -4.565  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.366  -0.587  -5.724  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.617   0.154  -3.525  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.410   1.397  -3.687  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.493   1.880  -4.818  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.155   2.038  -2.578  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.284   3.434  -2.591  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.995   4.083  -1.581  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.582   3.337  -0.560  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.461   1.951  -0.558  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.038   1.275   0.475  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.771   1.289  -1.569  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.815  -0.104  -2.404  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.683   0.872  -1.447  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.687   0.407  -0.080  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.798  -0.453   0.164  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.904  -0.899   1.522  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.118  -1.837   1.611  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.320  -1.174   1.195  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.026   0.285   2.490  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.993  -0.170   3.847  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.862   1.253   2.271  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.043   2.406   3.108  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.768   1.667   0.805  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.390   2.504   0.644  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.098  -1.308  -2.336  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.920  -4.007  -5.102  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.152  -5.219  -3.836  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.499  -4.776  -4.287  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.048  -2.695  -5.303  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.581   0.372  -5.777  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.834   4.018  -3.392  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.096   5.165  -1.592  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.134   3.834   0.233  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.698   0.353   0.508  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.716   0.204  -1.567  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.258  -0.113   0.121  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.013  -1.491   1.768  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.257  -2.209   2.630  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.977  -2.689   0.938  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.045  -1.801   1.384  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.972   0.819   2.347  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.941   0.647   4.385  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.080   0.798   2.602  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.389   3.061   2.788  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.633   2.282   0.536  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.427   2.732  -0.306  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.560  -1.524  -1.500  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   30    4    2                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   35                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   16   11                                                  
CONECT   11   12   10   36                                                  
CONECT   12   13   11   37                                                  
CONECT   13   14   12   38                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   39                                                       
CONECT   16   10   14   40                                                  
CONECT   17    7   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   20   28   18   41                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   42                                             
CONECT   22   23   21   43   44                                             
CONECT   23   22   45                                                       
CONECT   24   21   25   26   46                                             
CONECT   25   24   47                                                       
CONECT   26   27   28   24   48                                             
CONECT   27   26   49                                                       
CONECT   28   29   19   26   50                                             
CONECT   29   28   51                                                       
CONECT   30    3   17   52                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    0.5169   -4.3879   -4.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -3.3902   -3.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -2.2611   -3.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -1.9975   -4.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.7904   -4.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.5874   -5.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.1536   -3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098    1.3969   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    1.8803   -4.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0385   -2.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    3.4345   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950    4.0826   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    3.3371   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.9509   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    1.2751    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.2887   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -0.1041   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.8715   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.4073   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7984   -0.4531    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.8985    1.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1178   -1.8367    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.1743    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255    0.2854    2.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9932   -0.1704    3.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.2533    2.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0432    2.4064    3.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.6666    0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3901    2.5043    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -1.3075   -2.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -4.0074   -5.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -5.2187   -3.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -4.7758   -4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.6945   -5.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.3722   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    4.0183   -3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    5.1648   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.8337    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.3527    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    0.2044   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.1128    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0128   -1.4911    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -2.2091    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -2.6891    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.8012    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8187    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409    0.6472    4.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.7977    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.0610    2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    2.2824    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    2.7322   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595   -1.5243   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 21  1  0
 30  3  2  0
 21 20  1  0
  3  4  1  0
 20 19  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
 24 25  1  0
  8  9  2  0
 26 27  1  0
  8 10  1  0
 28 29  1  0
 10 16  2  0
 16 14  1  0
 14 13  2  0
 22 23  1  0
 13 12  1  0
 19 28  1  0
 12 11  2  0
 11 10  1  0
 28 26  1  0
  5  6  1  0
  7 17  2  0
  3  2  1  0
 26 24  1  0
 14 15  1  0
 17 18  1  0
 17 30  1  0
  2  1  1  0
 19 18  1  0
 21 22  1  0
 19 41  1  1
 24 46  1  6
 25 47  1  0
 26 48  1  1
 27 49  1  0
 28 50  1  6
 29 51  1  0
 22 43  1  0
 22 44  1  0
 21 42  1  1
 23 45  1  0
 30 52  1  0
  4 34  1  0
 16 40  1  0
 13 38  1  0
 12 37  1  0
 11 36  1  0
  6 35  1  0
 15 39  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₁₀

Average Mass

422.3860 Da

Monoisotopic Mass

422.12130 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-(3-hydroxybenzoyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-2-(3-hydroxybenzoyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C(=C1[H])C(=O)C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C(OC([H])([H])[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-3-2-4-10(22)5-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20-/m1/s1

InChI Key

QYORVZINCMRBMV-LWUBGYQZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Gentiana verna	LOTUS Database	35616633
Gentiana verna subsp. Pontica	JEOL database	Kaya, D., et al, Phyto. Lett. 4, 459 (2011)

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	0.1	ALOGPS
logP	0.75	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.18 m³·mol⁻¹	ChemAxon
Polarizability	40.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kaya, D., et al. (2011). Kaya, D., et al, Phyto. Lett. 4, 459 (2011). Phyto. Lett..

Showing NP-Card for 2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside (NP0040924)

MOL for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

3D MOL for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

3D SDF for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

3D-SDF for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

PDB for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

3D PDB for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

SMILES for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

INCHI for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

Structure for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)

3D Structure for NP0040924 (2,3'-dihydroxy-4-methoxy-benzophenone-6-O-beta-glucopyranoside)