NP-MRD: Showing NP-Card for Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside (NP0045644)

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Record Information

Version

2.0

Created at

2022-03-17 19:33:19 UTC

Updated at

2022-03-17 19:33:19 UTC

NP-MRD ID

NP0045644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside

Description

Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside is found in Ipomoea cairica and Ipomoea purpurea .

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221422D          

 66 72  0  0  0  0            999 V2000
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    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6117   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9453   -2.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
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  8 12  2  0  0  0  0
 11 14  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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 22 27  1  0  0  0  0
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 50  9  1  6  0  0  0
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 43 44  1  0  0  0  0
 49 39  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
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 63 54  1  0  0  0  0
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 55 60  1  0  0  0  0
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 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 57 65  1  0  0  0  0
 56 66  1  0  0  0  0
M  CHG  1   3   1
M  END


  Mrv0541 02241221422D          

 66 72  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 57 65  1  0  0  0  0
 56 66  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
NP0045644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1

> <INCHI_KEY>
OUIUOTNTXCBQGM-QJZWRCBTSA-O

> <FORMULA>
C42H47O24

> <MOLECULAR_WEIGHT>
935.8082

> <EXACT_MASS>
935.245727432

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
87.82076612281654

> <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-(hydroxymethyl)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}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.263700000000004

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.967141118948067

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.64699765704957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685860418054653

> <JCHEM_POLAR_SURFACE_AREA>
398.2700000000001

> <JCHEM_REFRACTIVITY>
224.34470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <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-(hydroxymethyl)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}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.430   0.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.765   0.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866   0.789   0.000  0.00  0.00           O+1
HETATM    4  C   UNK     0       0.430  -1.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.112   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.765   2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.866  -2.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.765  -2.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.222  -3.812   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.556  -4.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.556  -6.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.222  -6.892   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.888  -6.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.888  -4.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.555  -6.892   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.222  -8.432   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.889  -6.892   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.889  -3.812   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.223  -4.582   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.742  -2.471   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.282  -2.471   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.052  -3.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.282  -5.139   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.742  -5.139   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.972  -3.805   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.432  -3.805   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.972  -6.472   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.052  -6.472   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.592  -3.805   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.052  -1.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.592  -1.138   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.431  -4.575   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.431  -6.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.765  -6.885   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.098  -6.115   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.098  -4.575   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.765  -3.805   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.432  -6.885   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.765  -8.425   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.903  -6.885   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.903  -8.425   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.237  -9.965   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.571 -10.735   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.571 -12.275   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.237 -13.045   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.904 -12.275   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.904 -10.735   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.570  -9.965   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.236 -10.735   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.903  -9.965   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.431 -10.735   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.905 -13.045   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.905  -9.965   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   50                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16   27                                                       
CONECT   21   17                                                            
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   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   49                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   39   48   50                                                  
CONECT   50    9   49   45                                                  
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46   54                                                       
CONECT   54   53   63                                                       
CONECT   55   56   60                                                       
CONECT   56   55   57   66                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   54   62   64                                                  
CONECT   64   63                                                            
CONECT   65   57                                                            
CONECT   66   56                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₇O₂₄

Average Mass

935.8082 Da

Monoisotopic Mass

935.24573 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-(hydroxymethyl)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}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

36618-57-2

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,51-58H,12-14H2,(H4-,45,46,47,48,49,50)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,39-,40-,41+,42+/m1/s1

InChI Key

OUIUOTNTXCBQGM-QJZWRCBTSA-O

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
Ipomoea batatas	FooDB	KNAPSACK
Ipomoea cairica	Plant	KNApSAcK
Ipomoea purpurea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position 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

Anthocyanidin 3-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Anthocyanidin-3-o-glycoside
Anthocyanidin-5-o-glycoside
Anthocyanin
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Oxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
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	1.04	ALOGPS
logP	-1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	398.27 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	224.34 m³·mol⁻¹	ChemAxon
Polarizability	87.82 Å³	ChemAxon
Number of Rings	7	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

FDB001578

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

102524408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside (NP0045644)

MOL for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

3D MOL for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

3D SDF for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

3D-SDF for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

PDB for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

3D PDB for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

SMILES for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

INCHI for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

Structure for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)

3D Structure for NP0045644 (Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside)