NP-MRD: Showing NP-Card for 1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate (NP0149595)

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Record Information

Version

2.0

Created at

2022-09-02 05:30:26 UTC

Updated at

2022-09-02 05:30:26 UTC

NP-MRD ID

NP0149595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207302D          

 86 96  0  0  1  0            999 V2000
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M  END

     RDKit          3D

138148  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022207302D          

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    6.0268   -6.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35  2  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 47 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 55 62  1  0  0  0  0
 62 63  1  0  0  0  0
 45 63  1  0  0  0  0
 63 64  2  0  0  0  0
 43 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 41 69  1  0  0  0  0
 69 70  1  1  0  0  0
 36 71  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  2  0  0  0  0
 72 78  1  0  0  0  0
 71 79  1  0  0  0  0
 35 79  1  0  0  0  0
 79 80  1  6  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 85 86  2  0  0  0  0
 80 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149595

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

> <INCHI_IDENTIFIER>
InChI=1S/C60H52O26/c61-27-9-1-23(2-10-27)39-40(24-3-11-28(62)12-4-24)44(58(78)80-22-38-46(70)50(74)52(76)60(84-38)86-56-48(72)42-34(68)18-32(66)20-36(42)82-54(56)26-7-15-30(64)16-8-26)43(39)57(77)79-21-37-45(69)49(73)51(75)59(83-37)85-55-47(71)41-33(67)17-31(65)19-35(41)81-53(55)25-5-13-29(63)14-6-25/h1-20,37-40,43-46,49-52,59-70,73-76H,21-22H2/t37-,38-,39+,40+,43+,44+,45-,46-,49+,50+,51-,52-,59+,60+/m1/s1

> <INCHI_KEY>
AOEGDCIKXAEIGZ-FYBDMPGGSA-N

> <FORMULA>
C60H52O26

> <MOLECULAR_WEIGHT>
1189.05

> <EXACT_MASS>
1188.274681794

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
114.36945197331376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.104681481999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.645698451045827

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.07099616132744

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958438461637184

> <JCHEM_POLAR_SURFACE_AREA>
425.3400000000001

> <JCHEM_REFRACTIVITY>
291.73760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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  C   UNK     0     -10.178 -16.640   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.638 -13.973   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.868 -12.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.638 -11.305   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.868  -9.972   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.638  -8.638   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.328  -9.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.558 -11.305   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.018 -11.305   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.328 -12.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.558 -13.973   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.018 -13.973   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.248 -17.974   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.018 -19.307   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.708 -17.974   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.938 -19.307   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.938 -16.640   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.602 -16.640   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.912 -12.639   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.334  -5.390   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  -6.930   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       5.090 -12.639   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.630 -12.639   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.400 -11.305   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.940 -11.305   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.710 -12.639   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      11.250 -12.639   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       8.940 -13.973   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.400 -13.973   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.001 -13.728   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.001 -15.268   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       5.335 -16.038   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       5.335 -17.578   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.001 -18.348   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       4.001 -19.888   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       2.667 -17.578   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.667 -16.038   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18   10   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26    9   28                                                  
CONECT   28   27                                                            
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    5   34                                                  
CONECT   34   33                                                            
CONECT   35    2   36   79                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   69                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   65                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   63                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
CONECT   54   46   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   55   63                                                  
CONECT   63   62   45   64                                                  
CONECT   64   63                                                            
CONECT   65   43   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   41   70                                                  
CONECT   70   69                                                            
CONECT   71   36   72   79                                                  
CONECT   72   71   73   78                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   72                                                       
CONECT   79   71   35   80                                                  
CONECT   80   79   81   86                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   80                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  192    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₆₀H₅₂O₂₆

Average Mass

1189.0500 Da

Monoisotopic Mass

1188.27468 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=C2)C2=CC=C(O)C=C2)C(=O)OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=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=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H52O26/c61-27-9-1-23(2-10-27)39-40(24-3-11-28(62)12-4-24)44(58(78)80-22-38-46(70)50(74)52(76)60(84-38)86-56-48(72)42-34(68)18-32(66)20-36(42)82-54(56)26-7-15-30(64)16-8-26)43(39)57(77)79-21-37-45(69)49(73)51(75)59(83-37)85-55-47(71)41-33(67)17-31(65)19-35(41)81-53(55)25-5-13-29(63)14-6-25/h1-20,37-40,43-46,49-52,59-70,73-76H,21-22H2/t37-,38-,39+,40+,43+,44+,45-,46-,49+,50+,51-,52-,59+,60+/m1/s1

InChI Key

AOEGDCIKXAEIGZ-FYBDMPGGSA-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

Species Name	Source	Reference
Potentilla anserina	LOTUS Database	35616633

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
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	4.52	ALOGPS
logP	4.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.07	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Hydrogen Acceptor Count	24	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

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

162873236

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,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate (NP0149595)

MOL for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D MOL for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D SDF for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D-SDF for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

PDB for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D PDB for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

SMILES for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

INCHI for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

Structure for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)

3D Structure for NP0149595 (1,2-bis{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl} (1s,2s,3s,4s)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate)