NP-MRD: Showing NP-Card for sophodibenzoside A (NP0043041)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:33:13 UTC

Updated at

2021-06-30 00:18:30 UTC

NP-MRD ID

NP0043041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sophodibenzoside A

Provided By

JEOL Database JEOL Logo

Description

Sophodibenzoside B belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. sophodibenzoside A is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). Based on a literature review very few articles have been published on Sophodibenzoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102333D          

 71 74  0  0  0  0            999 V2000
   -8.1520   -2.2110   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.2913   -4.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6068   -3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.7333   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.0352   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.9373   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.7599   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    2.5698   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.6178    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.9764    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.1170    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.6243    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.2439    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.3636    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.0526    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.6651    2.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5842   -0.1342    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5290    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.2849   -0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7585   -0.5565   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.6055   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    1.1404   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.2408   -1.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3674    1.8032   -2.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1278    2.8934   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.2384   -3.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2807    0.7103   -4.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1367   -3.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402   -0.2515   -4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6858    1.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8798    1.4060    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4334    2.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6766    1.4389    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.7946    3.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9909    1.6080    4.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.2042    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1780    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.3893   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    1.0659   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2970   -3.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.4457   -5.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.6987   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982   -2.6678   -4.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -3.0128   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337   -1.4159   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.0858    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3356    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6551    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.6682    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.5185    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.2675   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.2018   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.3521   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    2.6295   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.0569   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.0199   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.0510   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.0295   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.4351   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.7569   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.9988   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.2987    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    1.5947    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.4888    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    1.7917    4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.1891    3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.1965    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.9215    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.9777   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.7542   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.1766   -5.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 19 20  1  0  0  0  0
 21 28  1  0  0  0  0
 28 26  1  0  0  0  0
 14 13  1  0  0  0  0
 26 24  1  0  0  0  0
 13 12  2  0  0  0  0
 24 23  1  0  0  0  0
 12 11  1  0  0  0  0
 23 22  1  0  0  0  0
 11 37  2  0  0  0  0
 22 21  1  0  0  0  0
 37 36  1  0  0  0  0
 36 14  2  0  0  0  0
 24 25  1  0  0  0  0
 11  9  1  0  0  0  0
 26 27  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 37 38  1  0  0  0  0
  9 10  2  0  0  0  0
 21 20  1  0  0  0  0
  7  8  2  0  0  0  0
 16 34  1  0  0  0  0
 34 32  1  0  0  0  0
  5  6  1  0  0  0  0
 32 30  1  0  0  0  0
  6 39  2  0  0  0  0
 30 18  1  0  0  0  0
 39 40  1  0  0  0  0
 18 17  1  0  0  0  0
 40  3  2  0  0  0  0
 17 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 40 41  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 21 53  1  6  0  0  0
 24 56  1  1  0  0  0
 25 57  1  0  0  0  0
 26 58  1  6  0  0  0
 27 59  1  0  0  0  0
 28 60  1  1  0  0  0
 29 61  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 16 49  1  6  0  0  0
 30 62  1  1  0  0  0
 31 63  1  0  0  0  0
 32 64  1  6  0  0  0
 33 65  1  0  0  0  0
 34 66  1  1  0  0  0
 35 67  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 18 50  1  6  0  0  0
 13 48  1  0  0  0  0
 12 47  1  0  0  0  0
 36 68  1  0  0  0  0
 38 69  1  0  0  0  0
  5 46  1  0  0  0  0
 39 70  1  0  0  0  0
  4 45  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 41 71  1  0  0  0  0
M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -8.1520   -2.2110   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.2913   -4.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6068   -3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.7333   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.0352   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.9373   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.7599   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    2.5698   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.6178    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.9764    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.1170    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.6243    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.2439    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.3636    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.0526    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.6651    2.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5842   -0.1342    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5290    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.2849   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -0.5565   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.6055   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    1.1404   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.2408   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8032   -2.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1278    2.8934   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.2384   -3.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2807    0.7103   -4.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1367   -3.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402   -0.2515   -4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6858    1.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8798    1.4060    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4334    2.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6766    1.4389    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.7946    3.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9909    1.6080    4.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.2042    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1780    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.3893   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    1.0659   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2970   -3.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.4457   -5.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.6987   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982   -2.6678   -4.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -3.0128   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337   -1.4159   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.0858    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3356    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6551    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.6682    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.5185    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.2675   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.2018   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.3521   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    2.6295   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.0569   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.0199   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.0510   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.0295   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.4351   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.7569   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.9988   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.2987    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    1.5947    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.4888    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    1.7917    4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.1891    3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.1965    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.9215    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.9777   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.7542   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.1766   -5.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 19 20  1  0
 21 28  1  0
 28 26  1  0
 14 13  1  0
 26 24  1  0
 13 12  2  0
 24 23  1  0
 12 11  1  0
 23 22  1  0
 11 37  2  0
 22 21  1  0
 37 36  1  0
 36 14  2  0
 24 25  1  0
 11  9  1  0
 26 27  1  0
  9  7  1  0
  7  6  1  0
 14 15  1  0
 28 29  1  0
 37 38  1  0
  9 10  2  0
 21 20  1  0
  7  8  2  0
 16 34  1  0
 34 32  1  0
  5  6  1  0
 32 30  1  0
  6 39  2  0
 30 18  1  0
 39 40  1  0
 18 17  1  0
 40  3  2  0
 17 16  1  0
  3  4  1  0
  4  5  2  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 32 33  1  0
 40 41  1  0
 18 19  1  0
 16 15  1  0
 21 53  1  6
 24 56  1  1
 25 57  1  0
 26 58  1  6
 27 59  1  0
 28 60  1  1
 29 61  1  0
 23 54  1  0
 23 55  1  0
 16 49  1  6
 30 62  1  1
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 19 51  1  0
 19 52  1  0
 18 50  1  6
 13 48  1  0
 12 47  1  0
 36 68  1  0
 38 69  1  0
  5 46  1  0
 39 70  1  0
  4 45  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 41 71  1  0
M  END


  Mrv1652306212102333D          

 71 74  0  0  0  0            999 V2000
   -8.1520   -2.2110   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.2913   -4.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6068   -3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.7333   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.0352   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.9373   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.7599   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    2.5698   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.6178    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.9764    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.1170    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.6243    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.2439    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.3636    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.0526    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.6651    2.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5842   -0.1342    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5290    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.2849   -0.6101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7585   -0.5565   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.6055   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    1.1404   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.2408   -1.5910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3674    1.8032   -2.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1278    2.8934   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.2384   -3.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2807    0.7103   -4.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1367   -3.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402   -0.2515   -4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6858    1.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8798    1.4060    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4334    2.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6766    1.4389    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.7946    3.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9909    1.6080    4.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.2042    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1780    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.3893   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    1.0659   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2970   -3.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.4457   -5.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.6987   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982   -2.6678   -4.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -3.0128   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337   -1.4159   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.0858    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3356    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6551    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.6682    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.5185    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.2675   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.2018   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.3521   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    2.6295   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.0569   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.0199   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.0510   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.0295   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.4351   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.7569   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.9988   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.2987    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    1.5947    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.4888    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    1.7917    4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.1891    3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.1965    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.9215    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.9777   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.7542   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.1766   -5.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 19 20  1  0  0  0  0
 21 28  1  0  0  0  0
 28 26  1  0  0  0  0
 14 13  1  0  0  0  0
 26 24  1  0  0  0  0
 13 12  2  0  0  0  0
 24 23  1  0  0  0  0
 12 11  1  0  0  0  0
 23 22  1  0  0  0  0
 11 37  2  0  0  0  0
 22 21  1  0  0  0  0
 37 36  1  0  0  0  0
 36 14  2  0  0  0  0
 24 25  1  0  0  0  0
 11  9  1  0  0  0  0
 26 27  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
 28 29  1  0  0  0  0
 37 38  1  0  0  0  0
  9 10  2  0  0  0  0
 21 20  1  0  0  0  0
  7  8  2  0  0  0  0
 16 34  1  0  0  0  0
 34 32  1  0  0  0  0
  5  6  1  0  0  0  0
 32 30  1  0  0  0  0
  6 39  2  0  0  0  0
 30 18  1  0  0  0  0
 39 40  1  0  0  0  0
 18 17  1  0  0  0  0
 40  3  2  0  0  0  0
 17 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 40 41  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 21 53  1  6  0  0  0
 24 56  1  1  0  0  0
 25 57  1  0  0  0  0
 26 58  1  6  0  0  0
 27 59  1  0  0  0  0
 28 60  1  1  0  0  0
 29 61  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 16 49  1  6  0  0  0
 30 62  1  1  0  0  0
 31 63  1  0  0  0  0
 32 64  1  6  0  0  0
 33 65  1  0  0  0  0
 34 66  1  1  0  0  0
 35 67  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 18 50  1  6  0  0  0
 13 48  1  0  0  0  0
 12 47  1  0  0  0  0
 36 68  1  0  0  0  0
 38 69  1  0  0  0  0
  5 46  1  0  0  0  0
 39 70  1  0  0  0  0
  4 45  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043041

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O15/c1-37-16-5-2-10(6-14(16)28)18(30)19(31)12-4-3-11(7-13(12)27)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1

> <INCHI_KEY>
UMKKAPDEEXWINW-ZHVPDQJESA-N

> <FORMULA>
C26H30O15

> <MOLECULAR_WEIGHT>
582.511

> <EXACT_MASS>
582.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57424691559811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-hydroxy-4-methoxyphenyl)-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>
-0.20

> <JCHEM_LOGP>
-0.5822094989999992

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.82050117386356

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6830683471212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
133.07390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxy-4-methoxyphenyl)-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

 71 74  0  0  0  0  0  0  0  0999 V2000
   -8.1520   -2.2110   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.2913   -4.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6068   -3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.7333   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.0352   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.9373   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.7599   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    2.5698   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.6178    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.9764    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.1170    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.6243    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.2439    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.3636    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.0526    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.6651    2.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5842   -0.1342    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5290    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.2849   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -0.5565   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.6055   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    1.1404   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.2408   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8032   -2.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1278    2.8934   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.2384   -3.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2807    0.7103   -4.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1367   -3.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402   -0.2515   -4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6858    1.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8798    1.4060    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4334    2.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6766    1.4389    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.7946    3.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9909    1.6080    4.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.2042    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1780    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.3893   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    1.0659   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2970   -3.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.4457   -5.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.6987   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982   -2.6678   -4.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -3.0128   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337   -1.4159   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.0858    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3356    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6551    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.6682    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.5185    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.2675   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.2018   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.3521   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    2.6295   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.0569   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.0199   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.0510   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.0295   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.4351   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.7569   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.9988   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.2987    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    1.5947    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.4888    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    1.7917    4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.1891    3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.1965    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.9215    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.9777   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.7542   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.1766   -5.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 19 20  1  0
 21 28  1  0
 28 26  1  0
 14 13  1  0
 26 24  1  0
 13 12  2  0
 24 23  1  0
 12 11  1  0
 23 22  1  0
 11 37  2  0
 22 21  1  0
 37 36  1  0
 36 14  2  0
 24 25  1  0
 11  9  1  0
 26 27  1  0
  9  7  1  0
  7  6  1  0
 14 15  1  0
 28 29  1  0
 37 38  1  0
  9 10  2  0
 21 20  1  0
  7  8  2  0
 16 34  1  0
 34 32  1  0
  5  6  1  0
 32 30  1  0
  6 39  2  0
 30 18  1  0
 39 40  1  0
 18 17  1  0
 40  3  2  0
 17 16  1  0
  3  4  1  0
  4  5  2  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 32 33  1  0
 40 41  1  0
 18 19  1  0
 16 15  1  0
 21 53  1  6
 24 56  1  1
 25 57  1  0
 26 58  1  6
 27 59  1  0
 28 60  1  1
 29 61  1  0
 23 54  1  0
 23 55  1  0
 16 49  1  6
 30 62  1  1
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 19 51  1  0
 19 52  1  0
 18 50  1  6
 13 48  1  0
 12 47  1  0
 36 68  1  0
 38 69  1  0
  5 46  1  0
 39 70  1  0
  4 45  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 41 71  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      -8.152  -2.211  -3.509  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.215  -1.291  -4.058  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.431  -0.607  -3.167  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.455  -0.733  -1.780  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.590   0.035  -0.988  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.694   0.937  -1.579  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.754   1.760  -0.774  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.987   2.570  -1.292  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.725   1.618   0.732  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.701   1.976   1.381  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.498   1.117   1.389  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.177   1.624   2.657  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.990   1.244   3.284  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.125   0.364   2.639  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.063   0.053   3.247  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.162   0.665   2.539  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.584  -0.134   1.430  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.603   0.529   0.662  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.901  -0.285  -0.610  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.759  -0.557  -1.433  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.138   0.606  -1.999  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.206   1.140  -1.063  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.471   2.241  -1.591  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.367   1.803  -2.785  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.128   2.893  -3.306  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.546   1.238  -3.874  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.281   0.710  -4.926  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.441   0.137  -3.297  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.440  -0.252  -4.257  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.866   0.686   1.523  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.880   1.406   0.820  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.523   1.433   2.817  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.677   1.439   3.673  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.331   0.795   3.532  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.991   1.608   4.666  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.470  -0.204   1.413  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.656   0.178   0.787  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.993  -0.389  -0.409  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.668   1.066  -2.971  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.531   0.297  -3.744  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.482   0.446  -5.103  0.00  0.00           O+0
HETATM   42  H   UNK     0      -8.881  -1.699  -2.872  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.698  -2.668  -4.339  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.644  -3.013  -2.963  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.134  -1.416  -1.278  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.640  -0.086   0.092  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.840   2.336   3.147  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.734   1.655   4.257  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.861   1.668   2.199  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.238   1.519   0.360  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.291  -1.268  -0.322  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.668   0.202  -1.223  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.907   1.352  -2.237  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.176   2.630  -0.798  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.155   3.057  -1.855  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.076   1.020  -2.492  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.846   3.051  -2.650  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.152   2.030  -4.332  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.893   1.435  -5.161  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.834  -0.757  -3.102  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.917  -0.999  -3.850  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.280  -0.299   1.775  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.571   1.595   1.488  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.316   2.489   2.598  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.359   1.792   4.529  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.615  -0.189   3.926  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.197   1.196   5.059  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.202  -0.922   0.949  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.268  -0.978  -0.692  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.985   1.754  -3.462  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.149  -0.177  -5.454  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3   40    4    2                                                  
CONECT    4    3    5   45                                                  
CONECT    5    6    4   46                                                  
CONECT    6    7    5   39                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   11    7   10                                                  
CONECT   10    9                                                            
CONECT   11   12   37    9                                                  
CONECT   12   13   11   47                                                  
CONECT   13   14   12   48                                                  
CONECT   14   13   36   15                                                  
CONECT   15   14   16                                                       
CONECT   16   34   17   15   49                                             
CONECT   17   18   16                                                       
CONECT   18   30   17   19   50                                             
CONECT   19   20   18   51   52                                             
CONECT   20   19   21                                                       
CONECT   21   28   22   20   53                                             
CONECT   22   23   21                                                       
CONECT   23   24   22   54   55                                             
CONECT   24   26   23   25   56                                             
CONECT   25   24   57                                                       
CONECT   26   28   24   27   58                                             
CONECT   27   26   59                                                       
CONECT   28   21   26   29   60                                             
CONECT   29   28   61                                                       
CONECT   30   32   18   31   62                                             
CONECT   31   30   63                                                       
CONECT   32   34   30   33   64                                             
CONECT   33   32   65                                                       
CONECT   34   35   16   32   66                                             
CONECT   35   34   67                                                       
CONECT   36   37   14   68                                                  
CONECT   37   11   36   38                                                  
CONECT   38   37   69                                                       
CONECT   39    6   40   70                                                  
CONECT   40   39    3   41                                                  
CONECT   41   40   71                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   41                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
   -8.1520   -2.2110   -3.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.2913   -4.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6068   -3.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4555   -0.7333   -1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5898    0.0352   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.9373   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    1.7599   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    2.5698   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.6178    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    1.9764    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.1170    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    1.6243    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.2439    3.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.3636    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    0.0526    3.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.6651    2.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5842   -0.1342    1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    0.5290    0.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.2849   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -0.5565   -1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.6055   -1.9993 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    1.1404   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.2408   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.8032   -2.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1278    2.8934   -3.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.2384   -3.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2807    0.7103   -4.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.1367   -3.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402   -0.2515   -4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6858    1.5229 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8798    1.4060    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4334    2.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6766    1.4389    3.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314    0.7946    3.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9909    1.6080    4.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.2042    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.1780    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -0.3893   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    1.0659   -2.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.2970   -3.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.4457   -5.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8809   -1.6987   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6982   -2.6678   -4.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435   -3.0128   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1337   -1.4159   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.0858    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3356    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.6551    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.6682    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    1.5185    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.2675   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.2018   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    1.3521   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    2.6295   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    3.0569   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.0199   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    3.0510   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.0295   -4.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.4351   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.7569   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -0.9988   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798   -0.2987    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    1.5947    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.4888    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    1.7917    4.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.1891    3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.1965    5.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.9215    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.9777   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.7542   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1485   -0.1766   -5.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 19 20  1  0
 21 28  1  0
 28 26  1  0
 14 13  1  0
 26 24  1  0
 13 12  2  0
 24 23  1  0
 12 11  1  0
 23 22  1  0
 11 37  2  0
 22 21  1  0
 37 36  1  0
 36 14  2  0
 24 25  1  0
 11  9  1  0
 26 27  1  0
  9  7  1  0
  7  6  1  0
 14 15  1  0
 28 29  1  0
 37 38  1  0
  9 10  2  0
 21 20  1  0
  7  8  2  0
 16 34  1  0
 34 32  1  0
  5  6  1  0
 32 30  1  0
  6 39  2  0
 30 18  1  0
 39 40  1  0
 18 17  1  0
 40  3  2  0
 17 16  1  0
  3  4  1  0
  4  5  2  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 32 33  1  0
 40 41  1  0
 18 19  1  0
 16 15  1  0
 21 53  1  6
 24 56  1  1
 25 57  1  0
 26 58  1  6
 27 59  1  0
 28 60  1  1
 29 61  1  0
 23 54  1  0
 23 55  1  0
 16 49  1  6
 30 62  1  1
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 19 51  1  0
 19 52  1  0
 18 50  1  6
 13 48  1  0
 12 47  1  0
 36 68  1  0
 38 69  1  0
  5 46  1  0
 39 70  1  0
  4 45  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 41 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₅

Average Mass

582.5110 Da

Monoisotopic Mass

582.15847 Da

IUPAC Name

1-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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(OC([H])([H])[H])C([H])=C([H])C(=C1[H])C(=O)C(=O)C1=C(O[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])C([H])=C1[H]

InChI Identifier

InChI=1S/C26H30O15/c1-37-16-5-2-10(6-14(16)28)18(30)19(31)12-4-3-11(7-13(12)27)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1

InChI Key

UMKKAPDEEXWINW-ZHVPDQJESA-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

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Methoxyphenol
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Phenoxy compound
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alpha-diketone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Polyol
Organic oxygen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.2	ALOGPS
logP	-0.58	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.68	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.07 m³·mol⁻¹	ChemAxon
Polarizability	55.57 Å³	ChemAxon
Number of Rings	4	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

30830017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 A (NP0043041)

MOL for NP0043041 (sophodibenzoside A)

3D MOL for NP0043041 (sophodibenzoside A)

3D SDF for NP0043041 (sophodibenzoside A)

3D-SDF for NP0043041 (sophodibenzoside A)

PDB for NP0043041 (sophodibenzoside A)

3D PDB for NP0043041 (sophodibenzoside A)

SMILES for NP0043041 (sophodibenzoside A)

INCHI for NP0043041 (sophodibenzoside A)

Structure for NP0043041 (sophodibenzoside A)

3D Structure for NP0043041 (sophodibenzoside A)