NP-MRD: Showing NP-Card for [5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside (NP0056371)

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Record Information

Version

1.0

Created at

2022-04-28 02:10:23 UTC

Updated at

2022-04-28 02:10:23 UTC

NP-MRD ID

NP0056371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside

Description

(2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. [5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside is found in Sorghum vulgare . Based on a literature review very few articles have been published on (2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204102D          

 94105  0  0  1  0            999 V2000
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M  END

     RDKit          3D

160171  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204102D          

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M  END
> <DATABASE_ID>
NP0056371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC(O)=CC3=C2[C@@H](C[C@H](O3)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C2O[C@H](C[C@@H]3C2=C3O[C@@H](CC(=O)C3=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H66O31/c64-17-42-50(77)53(80)56(83)61(92-42)89-39-11-23(67)10-38-47(39)24(12-35(86-38)20-1-4-26(68)29(71)7-20)45-32(74)15-40(90-62-57(84)54(81)51(78)43(18-65)93-62)48-25(13-36(87-59(45)48)21-2-5-27(69)30(72)8-21)46-33(75)16-41(91-63-58(85)55(82)52(79)44(19-66)94-63)49-34(76)14-37(88-60(46)49)22-3-6-28(70)31(73)9-22/h1-11,15-16,24-25,35-37,42-44,50-58,61-75,77-85H,12-14,17-19H2/t24-,25+,35-,36+,37-,42-,43-,44+,50+,51+,52+,53-,54-,55-,56-,57+,58+,61+,62+,63+/m0/s1

> <INCHI_KEY>
LSQOZSFZEITIOC-PNARXXBZSA-N

> <FORMULA>
C63H66O31

> <MOLECULAR_WEIGHT>
1319.19

> <EXACT_MASS>
1318.358805345

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
127.73664226447671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-0.28748580066666823

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714191663956509

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.957321706670954

> <JCHEM_PKA_STRONGEST_BASIC>
-5.623807866605445

> <JCHEM_POLAR_SURFACE_AREA>
524.9700000000001

> <JCHEM_REFRACTIVITY>
312.15149999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.198 -10.171   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.866   0.161   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       5.504  -8.609   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       6.837  -9.379   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       2.865  -5.551   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       3.573 -13.566   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2    6   50                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    3   16   33                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   17   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   15   34                                                  
CONECT   34   33                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47    2   48   83                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   82                                                  
CONECT   50   49    1   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   68                                                  
CONECT   53   52   54   65                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   53   66                                                       
CONECT   66   65   67   81                                                  
CONECT   67   66   68                                                       
CONECT   68   67   52   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   80                                                  
CONECT   72   71   73   79                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   70                                                       
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   73                                                            
CONECT   79   72                                                            
CONECT   80   71                                                            
CONECT   81   66                                                            
CONECT   82   49                                                            
CONECT   83   47   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   94                                                  
CONECT   86   85   87   93                                                  
CONECT   87   86   88   92                                                  
CONECT   88   87   89   90                                                  
CONECT   89   88   84                                                       
CONECT   90   88   91                                                       
CONECT   91   90                                                            
CONECT   92   87                                                            
CONECT   93   86                                                            
CONECT   94   85                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₆₆O₃₁

Average Mass

1319.1900 Da

Monoisotopic Mass

1318.35881 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H](OC2=CC(O)=CC3=C2[C@@H](C[C@H](O3)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C2O[C@H](C[C@@H]3C2=C3O[C@@H](CC(=O)C3=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C63H66O31/c64-17-42-50(77)53(80)56(83)61(92-42)89-39-11-23(67)10-38-47(39)24(12-35(86-38)20-1-4-26(68)29(71)7-20)45-32(74)15-40(90-62-57(84)54(81)51(78)43(18-65)93-62)48-25(13-36(87-59(45)48)21-2-5-27(69)30(72)8-21)46-33(75)16-41(91-63-58(85)55(82)52(79)44(19-66)94-63)49-34(76)14-37(88-60(46)49)22-3-6-28(70)31(73)9-22/h1-11,15-16,24-25,35-37,42-44,50-58,61-75,77-85H,12-14,17-19H2/t24-,25+,35-,36+,37-,42-,43-,44+,50+,51+,52+,53-,54-,55-,56-,57+,58+,61+,62+,63+/m0/s1

InChI Key

LSQOZSFZEITIOC-PNARXXBZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sorghum bicolor	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Flavonoid o-glycoside
Flavonoid-5-o-glycoside
Hydroxyflavonoid
Flavanone
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen 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
logP	1.59	ALOGPS
logP	-0.29	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	524.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	312.15 m³·mol⁻¹	ChemAxon
Polarizability	127.74 Å³	ChemAxon
Number of Rings	12	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

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

163183860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for [5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside (NP0056371)

MOL for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

3D MOL for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

3D SDF for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

3D-SDF for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

PDB for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

3D PDB for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

SMILES for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

INCHI for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

Structure for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)

3D Structure for NP0056371 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol-5-O-beta-D-glucopyranoside)