NP-MRD: Showing NP-Card for Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside (NP0338587)

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Record Information

Version

2.0

Created at

2024-09-11 16:13:12 UTC

Updated at

2024-09-11 16:13:13 UTC

NP-MRD ID

NP0338587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside

Description

Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318452D          

 79 86  0  0  0  0            999 V2000
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   -6.6709    6.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2419    6.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5275    4.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
  4 20  1  0  0  0  0
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 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
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 38 55  1  6  0  0  0
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 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
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 74 79  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv2104 05262318452D          

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    0.4738    0.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    0.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    0.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 27 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 19  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 53 41  1  0  0  0  0
 43 44  2  0  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
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 38 55  1  6  0  0  0
 57 55  1  1  0  0  0
 62 56  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 60 63  1  6  0  0  0
 59 64  1  1  0  0  0
 64 65  1  0  0  0  0
 61 66  1  1  0  0  0
 77 65  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 67 72  1  0  0  0  0
 69 73  1  0  0  0  0
 70 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 74 79  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0338587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[C@H](COC(=O)\C=C\C4=CC(O)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52+/s2

> <INCHI_KEY>
CSWCMIODPBATKN-SHCICFNSNA-O

> <FORMULA>
C52H55O27

> <MOLECULAR_WEIGHT>
1111.984

> <EXACT_MASS>
1111.292522931

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
106.11857608916787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
1.8972999999999975

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.961981040265136

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646736729773487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947772492708294

> <JCHEM_POLAR_SURFACE_AREA>
433.8000000000001

> <JCHEM_REFRACTIVITY>
272.35650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -11.119  12.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.452  11.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.452  10.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.119   9.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.785  10.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.785  11.610   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.451  12.380   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -8.451   9.300   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.118  10.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.118  11.610   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.784  12.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.117  12.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.450  11.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.784  13.920   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.450  14.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.117  13.920   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.783  14.690   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.450  16.230   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.784   9.300   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.119   7.760   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.786  12.380   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -13.786   7.760   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -15.120   6.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.120   5.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.786   4.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.452   5.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.452   6.990   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.119   4.680   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.786   3.140   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -16.453   4.680   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -16.453   7.760   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -17.787   6.990   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.784   7.760   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.118   6.990   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.118   5.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.784   4.680   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.450   5.450   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.450   6.990   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.784   3.140   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.451   4.680   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.451   3.140   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.117   4.680   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.118  -2.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.118  -3.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.451  -4.560   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.785  -3.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.785  -2.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.451  -1.480   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.451  -6.100   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.119  -4.560   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.451   0.060   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.785   0.830   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.785   2.370   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.119   3.140   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.117   7.760   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.449   9.300   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.783   6.990   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.783   5.450   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.449   4.680   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.884   5.450   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.884   6.990   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.449   7.760   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.218   4.680   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.449   3.140   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.783   2.370   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.218   7.760   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.552   0.830   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.885   0.060   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.885  -1.480   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.552  -2.250   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.218  -1.480   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.218   0.060   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       6.219  -2.250   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.552  -3.790   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.884   0.830   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.449   0.060   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.783   0.830   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -3.117   0.060   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       2.218  -4.560   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   12   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19    9   33                                                       
CONECT   20    4   27                                                       
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   20   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   19   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   33   55                                                  
CONECT   39   36                                                            
CONECT   40   35   41                                                       
CONECT   41   40   53                                                       
CONECT   42   37                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43   51                                                  
CONECT   49   45                                                            
CONECT   50   46                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   41   52   54                                                  
CONECT   54   53                                                            
CONECT   55   38   57                                                       
CONECT   56   62                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   62   66                                                  
CONECT   62   56   61   57                                                  
CONECT   63   60                                                            
CONECT   64   59   65                                                       
CONECT   65   64   77                                                       
CONECT   66   61                                                            
CONECT   67   68   72                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   73                                                  
CONECT   70   69   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67   75                                                  
CONECT   73   69                                                            
CONECT   74   70   79                                                       
CONECT   75   72   76                                                       
CONECT   76   75   77                                                       
CONECT   77   65   76   78                                                  
CONECT   78   77                                                            
CONECT   79   74                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₅₅O₂₇

Average Mass

1111.9840 Da

Monoisotopic Mass

1111.29252 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[C@H](COC(=O)\C=C\C4=CC(O)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52+/s2

InChI Key

CSWCMIODPBATKN-SHCICFNSNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Disaccharide
O-glycosyl compound
Methoxyphenol
1-benzopyran
Benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Catechol
Styrene
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Fatty acyl
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organic cation
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	1.9	ChemAxon
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	433.8 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	272.36 m³·mol⁻¹	ChemAxon
Polarizability	106.12 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside (NP0338587)

MOL for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

3D MOL for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

3D SDF for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

3D-SDF for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

PDB for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

3D PDB for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

SMILES for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

INCHI for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

Structure for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)

3D Structure for NP0338587 (Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside)