NP-MRD: Showing NP-Card for gnaphaloside A (NP0039883)

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Record Information

Version

2.0

Created at

2021-06-20 22:11:34 UTC

Updated at

2021-06-30 00:13:27 UTC

NP-MRD ID

NP0039883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gnaphaloside A

Provided By

JEOL Database JEOL Logo

Description

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. gnaphaloside A is found in Gnaphalium uliginosum L. gnaphaloside A was first documented in 2010 (Shikov, A. N., et al.). Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100113D          

 77 81  0  0  0  0            999 V2000
   -5.1023   -1.4086    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.6360    3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.1310    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.3999    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.2084    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5154    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.9608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.2668   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.6621   -2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.0793   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3588   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    2.7848   -3.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1746   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.3944   -3.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    3.3781   -4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.6644   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4894   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.1274   -1.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1913   -0.5362   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -1.8988   -0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8512   -2.5252    0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5969   -2.5679    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8582    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.1181    3.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.8075    3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -2.5782    2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -2.5325    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.7554    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.7072    5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.4335    4.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.4038    5.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -3.1978    3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.8973    3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.2471    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.9456   -1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2782   -3.2940   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.2277   -2.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8829   -1.1816   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.1833   -2.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8149    0.7449   -3.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.3988   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.6096   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.3339    0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    1.7265    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4661    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.6779    4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.4029    5.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7627    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -2.0597    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -2.0480    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.0157    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.1237   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    2.8553   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    4.2723   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    3.6869   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.9497   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4049   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.4475   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -1.9115    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -3.5488    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.9840    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -2.4352    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.1729    5.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.1026    6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5751    6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -3.7414    4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.8497    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -1.4630   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.2276   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -1.8071   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -0.5648   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.8170   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.5094   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.0343    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.3465    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    1.8722    5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -0.0463    5.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0  0  0  0
 16 13  2  0  0  0  0
 27 26  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  2  0  0  0  0
 27 34  2  0  0  0  0
 42 41  2  0  0  0  0
 41 16  1  0  0  0  0
 42 10  1  0  0  0  0
 25 23  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  2  0  0  0  0
 23 22  1  0  0  0  0
 30 29  1  0  0  0  0
 42 43  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6 43  1  0  0  0  0
 26 25  2  0  0  0  0
 29 28  2  0  0  0  0
  5 44  1  0  0  0  0
 18 39  1  0  0  0  0
 44 45  2  0  0  0  0
 39 37  1  0  0  0  0
 45 46  1  0  0  0  0
 37 35  1  0  0  0  0
 46  3  2  0  0  0  0
 35 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 20 19  1  0  0  0  0
  8  9  2  0  0  0  0
 19 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 37 38  1  0  0  0  0
 46 47  1  0  0  0  0
 39 40  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
 32 33  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 26 62  1  0  0  0  0
 25 61  1  0  0  0  0
 34 67  1  0  0  0  0
 29 64  1  0  0  0  0
 28 63  1  0  0  0  0
 18 57  1  6  0  0  0
 35 68  1  1  0  0  0
 36 69  1  0  0  0  0
 37 70  1  6  0  0  0
 38 71  1  0  0  0  0
 39 72  1  1  0  0  0
 40 73  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 20 58  1  6  0  0  0
 41 74  1  0  0  0  0
  7 52  1  0  0  0  0
 44 75  1  0  0  0  0
 45 76  1  0  0  0  0
  4 51  1  0  0  0  0
 12 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 47 77  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 33 66  1  0  0  0  0
 31 65  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.1023   -1.4086    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.6360    3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.1310    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.3999    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.2084    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5154    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.9608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.2668   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.6621   -2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.0793   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3588   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    2.7848   -3.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1746   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.3944   -3.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    3.3781   -4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.6644   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4894   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.1274   -1.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1913   -0.5362   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -1.8988   -0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8512   -2.5252    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -2.5679    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8582    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.1181    3.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.8075    3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -2.5782    2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -2.5325    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.7554    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.7072    5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.4335    4.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.4038    5.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -3.1978    3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.8973    3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.2471    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.9456   -1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2782   -3.2940   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.2277   -2.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8829   -1.1816   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.1833   -2.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8149    0.7449   -3.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.3988   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.6096   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.3339    0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    1.7265    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4661    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.6779    4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.4029    5.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7627    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -2.0597    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -2.0480    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.0157    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.1237   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    2.8553   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    4.2723   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    3.6869   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.9497   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4049   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.4475   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -1.9115    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -3.5488    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.9840    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -2.4352    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.1729    5.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.1026    6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5751    6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -3.7414    4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.8497    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -1.4630   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.2276   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -1.8071   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -0.5648   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.8170   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.5094   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.0343    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.3465    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    1.8722    5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -0.0463    5.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 16 13  2  0
 27 26  1  0
 13 11  1  0
 11 10  2  0
 27 34  2  0
 42 41  2  0
 41 16  1  0
 42 10  1  0
 25 23  1  0
 34 32  1  0
 32 30  2  0
 23 22  1  0
 30 29  1  0
 42 43  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
  6 43  1  0
 26 25  2  0
 29 28  2  0
  5 44  1  0
 18 39  1  0
 44 45  2  0
 39 37  1  0
 45 46  1  0
 37 35  1  0
 46  3  2  0
 35 20  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
 20 19  1  0
  8  9  2  0
 19 18  1  0
 11 12  1  0
 13 14  1  0
 35 36  1  0
 14 15  1  0
 16 17  1  0
 37 38  1  0
 46 47  1  0
 39 40  1  0
  3  2  1  0
  2  1  1  0
 21 22  1  0
 32 33  1  0
 28 27  1  0
 30 31  1  0
 20 21  1  0
 18 17  1  0
 26 62  1  0
 25 61  1  0
 34 67  1  0
 29 64  1  0
 28 63  1  0
 18 57  1  6
 35 68  1  1
 36 69  1  0
 37 70  1  6
 38 71  1  0
 39 72  1  1
 40 73  1  0
 21 59  1  0
 21 60  1  0
 20 58  1  6
 41 74  1  0
  7 52  1  0
 44 75  1  0
 45 76  1  0
  4 51  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 47 77  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 33 66  1  0
 31 65  1  0
M  END


  Mrv1652306212100113D          

 77 81  0  0  0  0            999 V2000
   -5.1023   -1.4086    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.6360    3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.1310    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.3999    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.2084    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5154    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.9608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.2668   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.6621   -2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.0793   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3588   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    2.7848   -3.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1746   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.3944   -3.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    3.3781   -4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.6644   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4894   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.1274   -1.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1913   -0.5362   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -1.8988   -0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8512   -2.5252    0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5969   -2.5679    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8582    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.1181    3.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.8075    3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -2.5782    2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -2.5325    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.7554    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.7072    5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.4335    4.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.4038    5.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -3.1978    3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.8973    3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.2471    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.9456   -1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2782   -3.2940   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.2277   -2.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8829   -1.1816   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.1833   -2.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8149    0.7449   -3.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.3988   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.6096   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.3339    0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    1.7265    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4661    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.6779    4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.4029    5.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7627    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -2.0597    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -2.0480    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.0157    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.1237   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    2.8553   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    4.2723   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    3.6869   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.9497   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4049   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.4475   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -1.9115    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -3.5488    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.9840    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -2.4352    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.1729    5.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.1026    6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5751    6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -3.7414    4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.8497    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -1.4630   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.2276   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -1.8071   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -0.5648   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.8170   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.5094   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.0343    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.3465    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    1.8722    5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -0.0463    5.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0  0  0  0
 16 13  2  0  0  0  0
 27 26  1  0  0  0  0
 13 11  1  0  0  0  0
 11 10  2  0  0  0  0
 27 34  2  0  0  0  0
 42 41  2  0  0  0  0
 41 16  1  0  0  0  0
 42 10  1  0  0  0  0
 25 23  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  2  0  0  0  0
 23 22  1  0  0  0  0
 30 29  1  0  0  0  0
 42 43  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6 43  1  0  0  0  0
 26 25  2  0  0  0  0
 29 28  2  0  0  0  0
  5 44  1  0  0  0  0
 18 39  1  0  0  0  0
 44 45  2  0  0  0  0
 39 37  1  0  0  0  0
 45 46  1  0  0  0  0
 37 35  1  0  0  0  0
 46  3  2  0  0  0  0
 35 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 20 19  1  0  0  0  0
  8  9  2  0  0  0  0
 19 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 37 38  1  0  0  0  0
 46 47  1  0  0  0  0
 39 40  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
 32 33  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 26 62  1  0  0  0  0
 25 61  1  0  0  0  0
 34 67  1  0  0  0  0
 29 64  1  0  0  0  0
 28 63  1  0  0  0  0
 18 57  1  6  0  0  0
 35 68  1  1  0  0  0
 36 69  1  0  0  0  0
 37 70  1  6  0  0  0
 38 71  1  0  0  0  0
 39 72  1  1  0  0  0
 40 73  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 20 58  1  6  0  0  0
 41 74  1  0  0  0  0
  7 52  1  0  0  0  0
 44 75  1  0  0  0  0
 45 76  1  0  0  0  0
  4 51  1  0  0  0  0
 12 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 47 77  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 33 66  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(OC([H])([H])[H])C(O[H])=C4C(=O)C([H])=C(OC4=C3[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O15/c1-42-21-10-15(5-7-17(21)34)20-11-19(36)26-22(45-20)12-23(31(43-2)28(26)39)46-32-30(41)29(40)27(38)24(47-32)13-44-25(37)8-4-14-3-6-16(33)18(35)9-14/h3-12,24,27,29-30,32-35,38-41H,13H2,1-2H3/b8-4+/t24-,27-,29+,30-,32-/m1/s1

> <INCHI_KEY>
XMSRLCGWMOOORY-QKNISOFBSA-N

> <FORMULA>
C32H30O15

> <MOLECULAR_WEIGHT>
654.577

> <EXACT_MASS>
654.158470266

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.10046898130767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.550038583666665

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933094174201601

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.848569653823666

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491103098744846

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
161.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -5.1023   -1.4086    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.6360    3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.1310    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.3999    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.2084    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5154    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.9608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.2668   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.6621   -2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.0793   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3588   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    2.7848   -3.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1746   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.3944   -3.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    3.3781   -4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.6644   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4894   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.1274   -1.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1913   -0.5362   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -1.8988   -0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8512   -2.5252    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -2.5679    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8582    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.1181    3.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.8075    3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -2.5782    2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -2.5325    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.7554    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.7072    5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.4335    4.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.4038    5.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -3.1978    3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.8973    3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.2471    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.9456   -1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2782   -3.2940   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.2277   -2.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8829   -1.1816   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.1833   -2.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8149    0.7449   -3.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.3988   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.6096   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.3339    0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    1.7265    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4661    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.6779    4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.4029    5.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7627    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -2.0597    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -2.0480    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.0157    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.1237   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    2.8553   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    4.2723   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    3.6869   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.9497   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4049   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.4475   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -1.9115    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -3.5488    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.9840    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -2.4352    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.1729    5.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.1026    6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5751    6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -3.7414    4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.8497    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -1.4630   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.2276   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -1.8071   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -0.5648   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.8170   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.5094   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.0343    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.3465    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    1.8722    5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -0.0463    5.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 16 13  2  0
 27 26  1  0
 13 11  1  0
 11 10  2  0
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 42 10  1  0
 25 23  1  0
 34 32  1  0
 32 30  2  0
 23 22  1  0
 30 29  1  0
 42 43  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
  6 43  1  0
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 29 28  2  0
  5 44  1  0
 18 39  1  0
 44 45  2  0
 39 37  1  0
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 37 35  1  0
 46  3  2  0
 35 20  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
 20 19  1  0
  8  9  2  0
 19 18  1  0
 11 12  1  0
 13 14  1  0
 35 36  1  0
 14 15  1  0
 16 17  1  0
 37 38  1  0
 46 47  1  0
 39 40  1  0
  3  2  1  0
  2  1  1  0
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 32 33  1  0
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 30 31  1  0
 20 21  1  0
 18 17  1  0
 26 62  1  0
 25 61  1  0
 34 67  1  0
 29 64  1  0
 28 63  1  0
 18 57  1  6
 35 68  1  1
 36 69  1  0
 37 70  1  6
 38 71  1  0
 39 72  1  1
 40 73  1  0
 21 59  1  0
 21 60  1  0
 20 58  1  6
 41 74  1  0
  7 52  1  0
 44 75  1  0
 45 76  1  0
  4 51  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 47 77  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 33 66  1  0
 31 65  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      -5.102  -1.409   2.287  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.704  -0.636   3.415  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.578   0.131   3.259  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.924   0.400   2.057  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.771   1.208   2.036  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.085   1.515   0.767  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.769   1.961  -0.296  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.039   2.267  -1.531  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.622   2.662  -2.535  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.419   2.079  -1.521  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.202   2.359  -2.658  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.615   2.785  -3.823  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.590   2.175  -2.606  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.490   2.394  -3.619  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.144   3.378  -4.589  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.153   1.664  -1.422  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.512   1.489  -1.344  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.876   0.127  -1.633  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.191  -0.536  -0.406  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.611  -1.899  -0.598  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.851  -2.525   0.781  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.597  -2.568   1.487  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.711  -2.858   2.803  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.747  -3.118   3.398  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.407  -2.808   3.493  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.232  -2.578   2.886  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.965  -2.533   3.623  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.825  -1.755   4.786  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.393  -1.707   5.470  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.470  -2.434   4.982  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.690  -2.404   5.598  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.341  -3.198   3.827  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.416  -3.897   3.356  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.137  -3.247   3.137  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.887  -1.946  -1.447  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.278  -3.294  -1.713  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.649  -1.228  -2.775  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.883  -1.182  -3.510  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.112   0.183  -2.552  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.815   0.745  -3.841  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.379   1.399  -0.292  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.005   1.610  -0.345  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.288   1.334   0.794  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.275   1.726   3.243  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.928   1.466   4.448  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.070   0.678   4.442  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.684   0.403   5.637  0.00  0.00           O+0
HETATM   48  H   UNK     0      -5.462  -0.763   1.480  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.292  -2.060   1.942  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.934  -2.048   2.598  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.290  -0.016   1.123  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.839   2.124  -0.305  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.358   2.855  -3.688  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.705   4.272  -4.134  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.070   3.687  -5.085  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.494   2.950  -5.357  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.059  -0.405  -2.142  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.794  -2.447  -1.085  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.565  -1.912   1.345  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.229  -3.549   0.688  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.474  -2.984   4.562  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.164  -2.435   1.811  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.662  -1.173   5.165  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.482  -1.103   6.367  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.725  -1.575   6.116  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.110  -3.741   4.028  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.063  -3.850   2.236  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.718  -1.463  -0.918  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.985  -3.228  -2.388  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.958  -1.807  -3.401  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.712  -0.565  -4.252  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.890   0.817  -2.110  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.220   1.509  -3.683  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.849   1.034   0.618  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.381   2.346   3.250  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.547   1.872   5.380  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.516  -0.046   5.381  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3   46    4    2                                                  
CONECT    4    3    5   51                                                  
CONECT    5   44    4    6                                                  
CONECT    6    7   43    5                                                  
CONECT    7    8    6   52                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11   42    8                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   53                                                       
CONECT   13   16   11   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   54   55   56                                             
CONECT   16   13   41   17                                                  
CONECT   17   16   18                                                       
CONECT   18   39   19   17   57                                             
CONECT   19   20   18                                                       
CONECT   20   35   19   21   58                                             
CONECT   21   22   20   59   60                                             
CONECT   22   23   21                                                       
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   23   26   61                                                  
CONECT   26   27   25   62                                                  
CONECT   27   26   34   28                                                  
CONECT   28   29   27   63                                                  
CONECT   29   30   28   64                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30   65                                                       
CONECT   32   34   30   33                                                  
CONECT   33   32   66                                                       
CONECT   34   27   32   67                                                  
CONECT   35   37   20   36   68                                             
CONECT   36   35   69                                                       
CONECT   37   39   35   38   70                                             
CONECT   38   37   71                                                       
CONECT   39   18   37   40   72                                             
CONECT   40   39   73                                                       
CONECT   41   42   16   74                                                  
CONECT   42   41   10   43                                                  
CONECT   43   42    6                                                       
CONECT   44    5   45   75                                                  
CONECT   45   44   46   76                                                  
CONECT   46   45    3   47                                                  
CONECT   47   46   77                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   47                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -5.1023   -1.4086    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -0.6360    3.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.1310    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    0.3999    2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.2084    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    1.5154    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.9608   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.2668   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.6621   -2.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    2.0793   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3588   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    2.7848   -3.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1746   -2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.3944   -3.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    3.3781   -4.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.6644   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.4894   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    0.1274   -1.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1913   -0.5362   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -1.8988   -0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8512   -2.5252    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -2.5679    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -2.8582    2.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -3.1181    3.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.8075    3.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -2.5782    2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -2.5325    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.7554    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.7072    5.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.4335    4.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -2.4038    5.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -3.1978    3.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -3.8973    3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -3.2471    3.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.9456   -1.4471 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2782   -3.2940   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -1.2277   -2.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8829   -1.1816   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    0.1833   -2.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8149    0.7449   -3.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.3988   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052    1.6096   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    1.3339    0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    1.7265    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4661    4.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.6779    4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.4029    5.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.7627    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -2.0597    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -2.0480    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -0.0157    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.1237   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    2.8553   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    4.2723   -4.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    3.6869   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.9497   -5.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4049   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -2.4475   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -1.9115    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   -3.5488    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -2.9840    4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -2.4352    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -1.1729    5.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.1026    6.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5751    6.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -3.7414    4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -3.8497    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183   -1.4630   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849   -3.2276   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -1.8071   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -0.5648   -4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    0.8170   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.5094   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.0343    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.3465    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    1.8722    5.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -0.0463    5.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
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M  END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₅

Average Mass

654.5770 Da

Monoisotopic Mass

654.15847 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(OC([H])([H])[H])C(O[H])=C4C(=O)C([H])=C(OC4=C3[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H30O15/c1-42-21-10-15(5-7-17(21)34)20-11-19(36)26-22(45-20)12-23(31(43-2)28(26)39)46-32-30(41)29(40)27(38)24(47-32)13-44-25(37)8-4-14-3-6-16(33)18(35)9-14/h3-12,24,27,29-30,32-35,38-41H,13H2,1-2H3/b8-4+/t24-,27-,29+,30-,32-/m1/s1

InChI Key

XMSRLCGWMOOORY-QKNISOFBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gnaphalium uliginosum	JEOL database	Shikov, A. N., et al, Phytochem. Lett. 3, 45 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Catechol
Phenoxy compound
Methoxybenzene
Styrene
Anisole
Phenol ether
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.76	ALOGPS
logP	2.55	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.51 m³·mol⁻¹	ChemAxon
Polarizability	64.1 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10425871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10461958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shikov, A. N., et al. (2010). Shikov, A. N., et al, Phytochem. Lett. 3, 45 (2010). Phytochem..

Showing NP-Card for gnaphaloside A (NP0039883)

MOL for NP0039883 (gnaphaloside A)

3D MOL for NP0039883 (gnaphaloside A)

3D SDF for NP0039883 (gnaphaloside A)

3D-SDF for NP0039883 (gnaphaloside A)

PDB for NP0039883 (gnaphaloside A)

3D PDB for NP0039883 (gnaphaloside A)

SMILES for NP0039883 (gnaphaloside A)

INCHI for NP0039883 (gnaphaloside A)

Structure for NP0039883 (gnaphaloside A)

3D Structure for NP0039883 (gnaphaloside A)