NP-MRD: Showing NP-Card for sophodibenzoside G (NP0043046)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:33:27 UTC

Updated at

2021-06-30 00:18:30 UTC

NP-MRD ID

NP0043046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sophodibenzoside G

Provided By

JEOL Database JEOL Logo

Description

sophodibenzoside G is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102333D          

 69 73  0  0  0  0            999 V2000
   -5.0490    3.7712   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.7686   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    2.3332   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.4366   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.8278   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.9779   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5317   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.9091   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5220   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.5059   -0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1511    0.0034    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.9910    1.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -0.3671    3.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3197    0.6835    3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.2295    4.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    1.8195    4.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3889    6.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0048    3.4964    6.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9871    3.9912    7.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9574    6.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3434    4.0375    6.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.2905    4.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6972    1.7110    4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5477    1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1930   -2.6101    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0831    0.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3470   -2.4908   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.0246   -0.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5832   -1.6125   -2.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.7568   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2126   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0131   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    1.9951   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    2.4381   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.7471    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    0.6258   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    0.1912   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.8498   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5595   -0.9319   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782   -1.1447   -1.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9930   -0.1675   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.4559   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.6702   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.3199   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.8007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.1319    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0543    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.4171    5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    2.7956    6.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.5991    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    4.3370    5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    4.5791    7.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    2.2515    6.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.6711    5.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.0460    3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.1931    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.7714    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -3.0041    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9918   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6591   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2006   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.9287   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.2968    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.8439    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    3.3288    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2555    2.0821    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.4745   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7401   -2.1400   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243   -1.1093   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 22 20  1  0  0  0  0
  8  7  1  0  0  0  0
 20 18  1  0  0  0  0
  7  6  2  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5 31  2  0  0  0  0
 16 15  1  0  0  0  0
 31 30  1  0  0  0  0
 30  8  2  0  0  0  0
 18 19  1  0  0  0  0
  5  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
  2 33  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
 15 14  1  0  0  0  0
  2  1  2  0  0  0  0
 10 28  1  0  0  0  0
 28 26  1  0  0  0  0
 34 33  2  0  0  0  0
 26 24  1  0  0  0  0
 33 38  1  0  0  0  0
 38 37  2  0  0  0  0
 24 12  1  0  0  0  0
 36 35  2  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 15 48  1  1  0  0  0
 18 51  1  6  0  0  0
 19 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  6  0  0  0
 23 56  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 10 44  1  1  0  0  0
 24 57  1  6  0  0  0
 25 58  1  0  0  0  0
 26 59  1  1  0  0  0
 27 60  1  0  0  0  0
 28 61  1  6  0  0  0
 29 62  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 45  1  1  0  0  0
  7 43  1  0  0  0  0
  6 42  1  0  0  0  0
 30 63  1  0  0  0  0
 32 64  1  0  0  0  0
 34 65  1  0  0  0  0
 38 67  1  0  0  0  0
 35 66  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.0490    3.7712   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.7686   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    2.3332   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.4366   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.8278   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.9779   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5317   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.9091   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5220   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.5059   -0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1511    0.0034    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.9910    1.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -0.3671    3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.6835    3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.2295    4.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    1.8195    4.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3889    6.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.4964    6.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9871    3.9912    7.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9574    6.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3434    4.0375    6.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.2905    4.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6972    1.7110    4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5477    1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1930   -2.6101    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0831    0.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3470   -2.4908   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.0246   -0.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5832   -1.6125   -2.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.7568   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2126   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0131   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    1.9951   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    2.4381   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.7471    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    0.6258   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    0.1912   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.8498   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5595   -0.9319   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782   -1.1447   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930   -0.1675   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.4559   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.6702   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.3199   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.8007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.1319    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0543    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.4171    5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    2.7956    6.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.5991    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    4.3370    5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    4.5791    7.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    2.2515    6.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.6711    5.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.0460    3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.1931    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.7714    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -3.0041    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9918   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6591   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2006   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.9287   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.2968    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.8439    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    3.3288    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2555    2.0821    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.4745   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7401   -2.1400   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243   -1.1093   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 13 14  1  0
 15 22  1  0
 22 20  1  0
  8  7  1  0
 20 18  1  0
  7  6  2  0
 18 17  1  0
  6  5  1  0
 17 16  1  0
  5 31  2  0
 16 15  1  0
 31 30  1  0
 30  8  2  0
 18 19  1  0
  5  3  1  0
 20 21  1  0
  3  2  1  0
  2 33  1  0
  8  9  1  0
 22 23  1  0
 31 32  1  0
  3  4  2  0
 15 14  1  0
  2  1  2  0
 10 28  1  0
 28 26  1  0
 34 33  2  0
 26 24  1  0
 33 38  1  0
 38 37  2  0
 24 12  1  0
 36 35  2  0
 35 34  1  0
 36 37  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 26 27  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 12 13  1  0
 10  9  1  0
 15 48  1  1
 18 51  1  6
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 17 49  1  0
 17 50  1  0
 10 44  1  1
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 29 62  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  1
  7 43  1  0
  6 42  1  0
 30 63  1  0
 32 64  1  0
 34 65  1  0
 38 67  1  0
 35 66  1  0
 40 68  1  0
 40 69  1  0
M  END


  Mrv1652306212102333D          

 69 73  0  0  0  0            999 V2000
   -5.0490    3.7712   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.7686   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    2.3332   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.4366   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.8278   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.9779   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5317   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.9091   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5220   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.5059   -0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1511    0.0034    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.9910    1.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -0.3671    3.1077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3197    0.6835    3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.2295    4.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    1.8195    4.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3889    6.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0048    3.4964    6.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9871    3.9912    7.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9574    6.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3434    4.0375    6.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.2905    4.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6972    1.7110    4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5477    1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1930   -2.6101    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0831    0.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3470   -2.4908   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.0246   -0.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5832   -1.6125   -2.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.7568   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2126   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0131   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    1.9951   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    2.4381   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.7471    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    0.6258   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    0.1912   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.8498   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5595   -0.9319   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782   -1.1447   -1.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9930   -0.1675   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.4559   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.6702   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.3199   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.8007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.1319    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0543    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.4171    5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    2.7956    6.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.5991    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    4.3370    5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    4.5791    7.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    2.2515    6.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.6711    5.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.0460    3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.1931    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.7714    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -3.0041    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9918   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6591   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2006   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.9287   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.2968    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.8439    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    3.3288    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2555    2.0821    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.4745   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7401   -2.1400   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243   -1.1093   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 22 20  1  0  0  0  0
  8  7  1  0  0  0  0
 20 18  1  0  0  0  0
  7  6  2  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5 31  2  0  0  0  0
 16 15  1  0  0  0  0
 31 30  1  0  0  0  0
 30  8  2  0  0  0  0
 18 19  1  0  0  0  0
  5  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
  2 33  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
 15 14  1  0  0  0  0
  2  1  2  0  0  0  0
 10 28  1  0  0  0  0
 28 26  1  0  0  0  0
 34 33  2  0  0  0  0
 26 24  1  0  0  0  0
 33 38  1  0  0  0  0
 38 37  2  0  0  0  0
 24 12  1  0  0  0  0
 36 35  2  0  0  0  0
 35 34  1  0  0  0  0
 36 37  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 15 48  1  1  0  0  0
 18 51  1  6  0  0  0
 19 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  6  0  0  0
 23 56  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 10 44  1  1  0  0  0
 24 57  1  6  0  0  0
 25 58  1  0  0  0  0
 26 59  1  1  0  0  0
 27 60  1  0  0  0  0
 28 61  1  6  0  0  0
 29 62  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 45  1  1  0  0  0
  7 43  1  0  0  0  0
  6 42  1  0  0  0  0
 30 63  1  0  0  0  0
 32 64  1  0  0  0  0
 34 65  1  0  0  0  0
 38 67  1  0  0  0  0
 35 66  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-13-6-11(2-3-12(13)19(30)18(29)10-1-4-15-16(5-10)39-9-38-15)40-26-24(35)22(33)21(32)17(41-26)8-37-25-23(34)20(31)14(28)7-36-25/h1-6,14,17,20-28,31-35H,7-9H2/t14-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
PRCYFAMHBNGPCG-ZYAFLGLPSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.495

> <EXACT_MASS>
580.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.947845485848134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.49773944399999914

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.922618962853633

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.686247457597932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
130.3967

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -5.0490    3.7712   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.7686   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    2.3332   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.4366   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.8278   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.9779   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5317   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.9091   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5220   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.5059   -0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1511    0.0034    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.9910    1.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -0.3671    3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.6835    3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.2295    4.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    1.8195    4.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3889    6.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.4964    6.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9871    3.9912    7.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9574    6.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3434    4.0375    6.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.2905    4.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6972    1.7110    4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5477    1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1930   -2.6101    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0831    0.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3470   -2.4908   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.0246   -0.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5832   -1.6125   -2.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.7568   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2126   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0131   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    1.9951   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    2.4381   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.7471    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    0.6258   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    0.1912   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.8498   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5595   -0.9319   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782   -1.1447   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930   -0.1675   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.4559   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.6702   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.3199   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.8007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.1319    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0543    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.4171    5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    2.7956    6.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.5991    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    4.3370    5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    4.5791    7.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    2.2515    6.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.6711    5.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.0460    3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.1931    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.7714    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -3.0041    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9918   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6591   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2006   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.9287   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.2968    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.8439    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    3.3288    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2555    2.0821    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.4745   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7401   -2.1400   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243   -1.1093   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 13 14  1  0
 15 22  1  0
 22 20  1  0
  8  7  1  0
 20 18  1  0
  7  6  2  0
 18 17  1  0
  6  5  1  0
 17 16  1  0
  5 31  2  0
 16 15  1  0
 31 30  1  0
 30  8  2  0
 18 19  1  0
  5  3  1  0
 20 21  1  0
  3  2  1  0
  2 33  1  0
  8  9  1  0
 22 23  1  0
 31 32  1  0
  3  4  2  0
 15 14  1  0
  2  1  2  0
 10 28  1  0
 28 26  1  0
 34 33  2  0
 26 24  1  0
 33 38  1  0
 38 37  2  0
 24 12  1  0
 36 35  2  0
 35 34  1  0
 36 37  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 26 27  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 12 13  1  0
 10  9  1  0
 15 48  1  1
 18 51  1  6
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 17 49  1  0
 17 50  1  0
 10 44  1  1
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 29 62  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  1
  7 43  1  0
  6 42  1  0
 30 63  1  0
 32 64  1  0
 34 65  1  0
 38 67  1  0
 35 66  1  0
 40 68  1  0
 40 69  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  O   UNK     0      -5.049   3.771  -0.773  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.345   2.769  -1.414  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.415   2.333  -2.521  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.797   2.437  -3.682  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.062   1.828  -2.196  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.061   1.978  -3.163  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.763   1.532  -2.906  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.453   0.909  -1.694  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.851   0.522  -1.566  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.152  -0.506  -0.608  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.151   0.003   0.726  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.489  -0.991   1.709  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.361  -0.367   3.108  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.320   0.684   3.275  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.287   1.230   4.600  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.019   1.819   4.880  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.967   2.389   6.191  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.005   3.496   6.365  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.987   3.991   7.704  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.397   2.957   6.037  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.343   4.037   6.074  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.402   2.291   4.664  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.697   1.711   4.435  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.898  -1.548   1.460  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.193  -2.610   2.372  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.994  -2.083   0.032  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.347  -2.491  -0.225  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.556  -1.025  -0.976  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.583  -1.613  -2.288  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.448   0.757  -0.727  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.747   1.213  -0.982  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.715   1.013  -0.038  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.584   1.995  -1.140  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.429   2.438  -0.095  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.603   1.747   0.221  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.901   0.626  -0.521  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.083   0.191  -1.537  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.918   0.850  -1.875  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.559  -0.932  -2.140  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.778  -1.145  -1.397  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.993  -0.168  -0.357  0.00  0.00           O+0
HETATM   42  H   UNK     0      -2.283   2.456  -4.116  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.009   1.670  -3.659  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.421  -1.320  -0.712  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.749  -1.801   1.649  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.514  -1.132   3.878  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.355   0.054   3.216  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.495   0.417   5.309  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.038   2.796   6.344  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.096   1.599   6.941  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.770   4.337   5.701  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.767   4.579   7.769  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.726   2.252   6.810  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.162   3.671   5.682  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.259   3.046   3.882  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.601   1.193   3.611  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.659  -0.771   1.604  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.027  -3.004   2.042  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.388  -2.992  -0.077  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.385  -2.659  -1.189  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.281  -0.201  -0.990  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.238  -0.929  -2.895  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.227   0.297   0.229  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.293   0.844   0.824  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.167   3.329   0.475  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.255   2.082   1.019  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.308   0.475  -2.689  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.740  -2.140  -0.939  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.624  -1.109  -2.093  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   33    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   31    3                                                  
CONECT    6    7    5   42                                                  
CONECT    7    8    6   43                                                  
CONECT    8    7   30    9                                                  
CONECT    9    8   10                                                       
CONECT   10   28   11    9   44                                             
CONECT   11   12   10                                                       
CONECT   12   24   11   13   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14   13   15                                                       
CONECT   15   22   16   14   48                                             
CONECT   16   17   15                                                       
CONECT   17   18   16   49   50                                             
CONECT   18   20   17   19   51                                             
CONECT   19   18   52                                                       
CONECT   20   22   18   21   53                                             
CONECT   21   20   54                                                       
CONECT   22   15   20   23   55                                             
CONECT   23   22   56                                                       
CONECT   24   26   12   25   57                                             
CONECT   25   24   58                                                       
CONECT   26   28   24   27   59                                             
CONECT   27   26   60                                                       
CONECT   28   29   10   26   61                                             
CONECT   29   28   62                                                       
CONECT   30   31    8   63                                                  
CONECT   31    5   30   32                                                  
CONECT   32   31   64                                                       
CONECT   33    2   34   38                                                  
CONECT   34   33   35   65                                                  
CONECT   35   36   34   66                                                  
CONECT   36   35   37   41                                                  
CONECT   37   38   36   39                                                  
CONECT   38   33   37   67                                                  
CONECT   39   37   40                                                       
CONECT   40   39   41   68   69                                             
CONECT   41   40   36                                                       
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   38                                                            
CONECT   68   40                                                            
CONECT   69   40                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
   -5.0490    3.7712   -0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.7686   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    2.3332   -2.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.4366   -3.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.8278   -2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    1.9779   -3.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5317   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.9091   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.5220   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -0.5059   -0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1511    0.0034    0.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.9910    1.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3613   -0.3671    3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.6835    3.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.2295    4.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0192    1.8195    4.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3889    6.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    3.4964    6.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9871    3.9912    7.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.9574    6.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3434    4.0375    6.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    2.2905    4.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6972    1.7110    4.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5477    1.4605 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1930   -2.6101    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -2.0831    0.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3470   -2.4908   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.0246   -0.9759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5832   -1.6125   -2.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.7568   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    1.2126   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0131   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    1.9951   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4286    2.4381   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    1.7471    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    0.6258   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    0.1912   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9185    0.8498   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5595   -0.9319   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782   -1.1447   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9930   -0.1675   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.4559   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.6702   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -1.3199   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.8007    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.1319    3.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.0543    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.4171    5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    2.7956    6.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    1.5991    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    4.3370    5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    4.5791    7.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    2.2515    6.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    3.6711    5.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589    3.0460    3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    1.1931    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -0.7714    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -3.0041    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9918   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -2.6591   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -0.2006   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.9287   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.2968    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.8439    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669    3.3288    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2555    2.0821    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    0.4745   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7401   -2.1400   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6243   -1.1093   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 13 14  1  0
 15 22  1  0
 22 20  1  0
  8  7  1  0
 20 18  1  0
  7  6  2  0
 18 17  1  0
  6  5  1  0
 17 16  1  0
  5 31  2  0
 16 15  1  0
 31 30  1  0
 30  8  2  0
 18 19  1  0
  5  3  1  0
 20 21  1  0
  3  2  1  0
  2 33  1  0
  8  9  1  0
 22 23  1  0
 31 32  1  0
  3  4  2  0
 15 14  1  0
  2  1  2  0
 10 28  1  0
 28 26  1  0
 34 33  2  0
 26 24  1  0
 33 38  1  0
 38 37  2  0
 24 12  1  0
 36 35  2  0
 35 34  1  0
 36 37  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 26 27  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 12 13  1  0
 10  9  1  0
 15 48  1  1
 18 51  1  6
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 17 49  1  0
 17 50  1  0
 10 44  1  1
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  6
 29 62  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  1
  7 43  1  0
  6 42  1  0
 30 63  1  0
 32 64  1  0
 34 65  1  0
 38 67  1  0
 35 66  1  0
 40 68  1  0
 40 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₅

Average Mass

580.4950 Da

Monoisotopic Mass

580.14282 Da

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)ethane-1,2-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C26H28O15/c27-13-6-11(2-3-12(13)19(30)18(29)10-1-4-15-16(5-10)39-9-38-15)40-26-24(35)22(33)21(32)17(41-26)8-37-25-23(34)20(31)14(28)7-36-25/h1-6,14,17,20-28,31-35H,7-9H2/t14-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1

InChI Key

PRCYFAMHBNGPCG-ZYAFLGLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃COOD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃COOD, 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
Sophora flavescens	JEOL database	Shen, Y., et al, J. Nat. Prod. 76, 2337 (2013)

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	-0.11	ALOGPS
logP	-0.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.4 m³·mol⁻¹	ChemAxon
Polarizability	55.95 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Shen, Y., et al. (2013). Shen, Y., et al, J. Nat. Prod. 76, 2337 (2013). J. Nat. Prod..

Showing NP-Card for sophodibenzoside G (NP0043046)

MOL for NP0043046 (sophodibenzoside G)

3D MOL for NP0043046 (sophodibenzoside G)

3D SDF for NP0043046 (sophodibenzoside G)

3D-SDF for NP0043046 (sophodibenzoside G)

PDB for NP0043046 (sophodibenzoside G)

3D PDB for NP0043046 (sophodibenzoside G)

SMILES for NP0043046 (sophodibenzoside G)

INCHI for NP0043046 (sophodibenzoside G)

Structure for NP0043046 (sophodibenzoside G)

3D Structure for NP0043046 (sophodibenzoside G)