NP-MRD: Showing NP-Card for 1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate (NP0290597)

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Record Information

Version

2.0

Created at

2022-09-09 21:21:23 UTC

Updated at

2022-09-09 21:21:24 UTC

NP-MRD ID

NP0290597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate

Description

1,2-Bis{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1S,2S,3S,4S)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate 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. Based on a literature review very few articles have been published on 1,2-bis{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1S,2S,3S,4S)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223212D          

 90100  0  0  1  0            999 V2000
    0.3225   -6.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9150   -8.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3900   -8.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

142152  0  0  0  0  0  0  0  0999 V2000
    1.1149   -1.9484    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092223212D          

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    2.8579   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5 34  1  0  0  0  0
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 44 67  1  0  0  0  0
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 85 86  2  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  2  0  0  0  0
 83 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](COC(=O)[C@@H]2[C@H]([C@H]([C@@H]2C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(=O)OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H52O30/c61-23-13-33(71)41-35(15-23)85-53(21-3-7-27(65)31(69)11-21)55(47(41)75)89-59-51(79)49(77)45(73)37(87-59)17-83-57(81)43-39(19-1-5-25(63)29(67)9-19)40(20-2-6-26(64)30(68)10-20)44(43)58(82)84-18-38-46(74)50(78)52(80)60(88-38)90-56-48(76)42-34(72)14-24(62)16-36(42)86-54(56)22-4-8-28(66)32(70)12-22/h1-16,37-40,43-46,49-52,59-74,77-80H,17-18H2/t37-,38-,39+,40+,43+,44+,45+,46+,49+,50+,51-,52-,59+,60+/m1/s1

> <INCHI_KEY>
HMCNEGJHHUODFW-WVKPGHBMSA-N

> <FORMULA>
C60H52O30

> <MOLECULAR_WEIGHT>
1253.046

> <EXACT_MASS>
1252.254340274

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
117.94197294079164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1S,2S,3S,4S)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate

> <JCHEM_LOGP>
2.8904201953333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.646810596964773

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.071376181833607

> <JCHEM_PKA_STRONGEST_BASIC>
-6.321836056592638

> <JCHEM_POLAR_SURFACE_AREA>
506.26000000000016

> <JCHEM_REFRACTIVITY>
299.6612

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1S,2S,3S,4S)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0       0.602 -11.305   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.372 -12.639   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.602 -13.973   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.938 -13.973   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.708 -15.306   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.248 -15.306   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.018 -16.640   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.558 -16.640   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.328 -15.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.868 -15.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.638 -16.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.868 -17.974   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.638 -19.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.178 -19.307   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.948 -20.641   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.948 -17.974   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.488 -17.974   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.178 -16.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.638 -13.973   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.868 -12.639   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.638 -11.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.868  -9.972   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.638  -8.638   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.328  -9.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.558 -11.305   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.018 -11.305   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.328 -12.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.558 -13.973   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.018 -13.973   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.248 -17.974   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.018 -19.307   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.708 -17.974   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.938 -19.307   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.938 -16.640   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.602 -16.640   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.912 -12.639   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       5.090 -12.639   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.630 -12.639   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.400 -13.973   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.940 -13.973   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.710 -12.639   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      11.250 -12.639   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       8.940 -11.305   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       9.710  -9.972   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       7.400 -11.305   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.001 -13.728   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.001 -15.268   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       2.667 -16.038   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.667 -17.578   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       4.001 -18.348   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       4.001 -19.888   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       5.335 -17.578   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       6.668 -18.348   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       5.335 -16.038   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19   10   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27    9   29                                                  
CONECT   29   28                                                            
CONECT   30    7   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    5   35                                                  
CONECT   35   34                                                            
CONECT   36    2   37   82                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   71                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   67                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   65                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   48                                                       
CONECT   56   47   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   57   65                                                  
CONECT   65   64   46   66                                                  
CONECT   66   65                                                            
CONECT   67   44   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   42   72                                                  
CONECT   72   71                                                            
CONECT   73   37   74   82                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   74                                                       
CONECT   82   73   36   83                                                  
CONECT   83   82   84   90                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   83                                                       
MASTER        0    0    0    0    0    0    0    0   90    0  200    0
END

View in JSmol

Synonyms

Value	Source
1,2-Bis{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1S,2S,3S,4S)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylic acid	Generator

Chemical Formula

C₆₀H₅₂O₃₀

Average Mass

1253.0460 Da

Monoisotopic Mass

1252.25434 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](COC(=O)[C@@H]2[C@H]([C@H]([C@@H]2C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(=O)OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H52O30/c61-23-13-33(71)41-35(15-23)85-53(21-3-7-27(65)31(69)11-21)55(47(41)75)89-59-51(79)49(77)45(73)37(87-59)17-83-57(81)43-39(19-1-5-25(63)29(67)9-19)40(20-2-6-26(64)30(68)10-20)44(43)58(82)84-18-38-46(74)50(78)52(80)60(88-38)90-56-48(76)42-34(72)14-24(62)16-36(42)86-54(56)22-4-8-28(66)32(70)12-22/h1-16,37-40,43-46,49-52,59-74,77-80H,17-18H2/t37-,38-,39+,40+,43+,44+,45+,46+,49+,50+,51-,52-,59+,60+/m1/s1

InChI Key

HMCNEGJHHUODFW-WVKPGHBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Lignan glycoside
Stilbene glycoside
Flavonoid o-glycoside
Flavonoid-3-o-glycoside
Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Saccharolipid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162910597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate (NP0290597)

MOL for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D MOL for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D SDF for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D-SDF for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

PDB for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D PDB for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

SMILES for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

INCHI for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

Structure for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D Structure for NP0290597 (1,2-bis{[(2r,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylate)