NP-MRD: Showing NP-Card for [5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol (NP0056370)

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Record Information

Version

2.0

Created at

2022-04-28 02:10:20 UTC

Updated at

2022-04-28 02:10:20 UTC

NP-MRD ID

NP0056370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,4S)-2-(3,4-dihydroxyphenyl)-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-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-yl]-5,7-dihydroxy-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 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-[(2R,4S)-2-(3,4-dihydroxyphenyl)-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-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-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204102D          

 83 93  0  0  1  0            999 V2000
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M  END

     RDKit          3D

139149  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204102D          

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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
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 15 33  1  0  0  0  0
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 31 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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  1 39  1  0  0  0  0
 40 39  1  1  0  0  0
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 76 81  1  1  0  0  0
 75 82  1  6  0  0  0
 74 83  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0056370

> <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=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/C57H56O26/c58-17-41-48(71)50(73)52(75)56(82-41)80-39-11-22(60)10-38-45(39)23(12-35(77-38)19-1-4-25(61)28(64)7-19)43-33(69)16-40(81-57-53(76)51(74)49(72)42(18-59)83-57)46-24(13-36(78-54(43)46)20-2-5-26(62)29(65)8-20)44-31(67)14-32(68)47-34(70)15-37(79-55(44)47)21-3-6-27(63)30(66)9-21/h1-11,14,16,23-24,35-37,41-42,48-53,56-69,71-76H,12-13,15,17-18H2/t23-,24-,35-,36-,37+,41-,42-,48-,49-,50+,51+,52-,53-,56-,57-/m1/s1

> <INCHI_KEY>
AYYWJKHAEBHLKB-OOHRSFPTSA-N

> <FORMULA>
C57H56O26

> <MOLECULAR_WEIGHT>
1157.049

> <EXACT_MASS>
1156.305981923

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
112.05734953335977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,4S)-2-(3,4-dihydroxyphenyl)-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-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-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.6305822926666655

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.746789576595669

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.007582308008315

> <JCHEM_PKA_STRONGEST_BASIC>
-5.030943454270372

> <JCHEM_POLAR_SURFACE_AREA>
445.8200000000001

> <JCHEM_REFRACTIVITY>
280.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,4S)-2-(3,4-dihydroxyphenyl)-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-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-yl]-5,7-dihydroxy-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      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.866   0.161   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.504  -8.609   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.837  -9.379   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.865  -5.551   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2    6   39                                                  
CONECT    2    1    3   36                                                  
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                                                            
CONECT   36    2   37   72                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   71                                                  
CONECT   39   38    1   40                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   42   55                                                       
CONECT   55   54   56   70                                                  
CONECT   56   55   57                                                       
CONECT   57   56   41   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   69                                                  
CONECT   61   60   62   68                                                  
CONECT   62   61   63   67                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63   59                                                       
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   62                                                            
CONECT   68   61                                                            
CONECT   69   60                                                            
CONECT   70   55                                                            
CONECT   71   38                                                            
CONECT   72   36   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   83                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   75                                                            
CONECT   83   74                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₅₆O₂₆

Average Mass

1157.0490 Da

Monoisotopic Mass

1156.30598 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=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/C57H56O26/c58-17-41-48(71)50(73)52(75)56(82-41)80-39-11-22(60)10-38-45(39)23(12-35(77-38)19-1-4-25(61)28(64)7-19)43-33(69)16-40(81-57-53(76)51(74)49(72)42(18-59)83-57)46-24(13-36(78-54(43)46)20-2-5-26(62)29(65)8-20)44-31(67)14-32(68)47-34(70)15-37(79-55(44)47)21-3-6-27(63)30(66)9-21/h1-11,14,16,23-24,35-37,41-42,48-53,56-69,71-76H,12-13,15,17-18H2/t23-,24-,35-,36-,37+,41-,42-,48-,49-,50+,51+,52-,53-,56-,57-/m1/s1

InChI Key

AYYWJKHAEBHLKB-OOHRSFPTSA-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
5-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
Vinylogous acid
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	2.86	ALOGPS
logP	2.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	445.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	280.01 m³·mol⁻¹	ChemAxon
Polarizability	112.06 Å³	ChemAxon
Number of Rings	11	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

163183861

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 (NP0056370)

MOL for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

3D MOL for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

3D SDF for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

3D-SDF for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

PDB for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

3D PDB for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

SMILES for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

INCHI for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

Structure for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)

3D Structure for NP0056370 ([5-O-beta-D-Glucopyranosylluteoliflavan-(4beta->8)]2-eriodictyol)