NP-MRD: Showing NP-Card for Alatanin A (NP0085575)

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Record Information

Version

2.0

Created at

2022-04-29 06:05:18 UTC

Updated at

2022-04-29 06:05:18 UTC

NP-MRD ID

NP0085575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alatanin A

Description

Alatanin A belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-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. Alatanin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Alatanin A has been detected, but not quantified in, root vegetables. Alatanin A is found in Dioscorea alata . This could make alatanin a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241207482D          

106115  0  0  0  0            999 V2000
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105106  1  0  0  0  0
M  CHG  1  14   1
M  END

     RDKit          3D

187196  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  57   1
M  END


  Mrv0541 02241207482D          

106115  0  0  0  0            999 V2000
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105106  1  0  0  0  0
M  CHG  1  14   1
M  END
> <DATABASE_ID>
NP0085575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1

> <INCHI_KEY>
HWNDTEYNINVJQQ-UHFFFAOYSA-O

> <FORMULA>
C67H81O39

> <MOLECULAR_WEIGHT>
1510.3366

> <EXACT_MASS>
1509.43549785

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
145.83553043955774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-3.356399999999998

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.185806155306297

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.524593471158181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540610556364717

> <JCHEM_POLAR_SURFACE_AREA>
599.5600000000003

> <JCHEM_REFRACTIVITY>
354.32290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)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  O   UNK     0      -1.334   3.079   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.666   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.666  -0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   0.769   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.000   1.536   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.003   3.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.849   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.670   3.079   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.336  -1.541   0.000  0.00  0.00           O+1
HETATM   15  C   UNK     0       2.665  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000  -1.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.003  -3.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.851   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -5.391   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.670  -6.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.670  -7.701   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -8.471   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.668   3.849   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.668   5.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.336   6.159   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.333   7.699   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.001   8.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.001  10.009   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.333  10.776   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   7.699   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.666   8.471   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.000   7.701   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   8.471   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.000   7.699   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.000   6.159   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   5.389   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.667   6.159   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -0.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.667  -1.541   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.667  -3.081   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -3.851   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.004  -5.391   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.337  -6.161   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -5.391   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003  -6.161   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.671  -8.471   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.337  -7.701   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -8.471   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002 -10.011   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.003  10.782   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.668  10.011   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334  10.782   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334  12.319   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.668  13.089   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.668  14.632   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334  15.402   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.000  -1.541   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.000  -3.081   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.668  -3.851   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334  -3.081   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.335  -3.851   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.335  -5.394   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.667  -6.161   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.667  -7.701   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.000  -7.701   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.003  -6.164   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.668  -5.391   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.334  -6.161   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.003  12.322   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.335  13.092   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -6.670  12.322   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -8.005  13.092   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.670  15.399   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.335  14.629   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.000  15.402   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -4.000  16.942   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -8.002   8.469   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -6.670   7.699   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.670   6.161   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -8.005   5.391   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -8.002   3.851   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -9.337   3.081   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -9.337   1.541   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -8.002   0.771   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -8.002  -0.769   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -6.667   3.081   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -6.667   1.541   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -5.335   0.769   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -5.335  -0.771   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -10.671   0.771   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -12.003   1.541   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -9.337  -7.701   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -8.002  -8.471   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -8.002 -10.011   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -9.337 -10.784   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -9.337 -12.322   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -8.005 -13.092   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -8.005 -14.632   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -9.337 -15.402   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      -9.337 -16.942   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -10.671 -13.092   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -10.669 -14.632   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0     -12.003 -15.402   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0     -12.003 -16.942   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      -6.670 -15.402   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      -6.670 -16.942   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   57                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12                                                            
CONECT   14    6   15                                                       
CONECT   15    9   14   16                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22   48                                                  
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33                                                       
CONECT   33   32   78                                                       
CONECT   34   35                                                            
CONECT   35   24   34   36                                                  
CONECT   36   12   35   37                                                  
CONECT   37   36                                                            
CONECT   38   16   39                                                       
CONECT   39   38   40                                                       
CONECT   40   18   39   41                                                  
CONECT   41   40                                                            
CONECT   42   20   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   43   46   48                                                  
CONECT   48   21   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   31   50   52                                                  
CONECT   52   28   51   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   69                                                  
CONECT   55   54   56   75                                                  
CONECT   56   55                                                            
CONECT   57    4   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60   67                                                  
CONECT   60   59                                                            
CONECT   61   58   62                                                       
CONECT   62   61   63   66                                                  
CONECT   63   62   64                                                       
CONECT   64   63   93                                                       
CONECT   65   66                                                            
CONECT   66   62   65   67                                                  
CONECT   67   59   66   68                                                  
CONECT   68   67                                                            
CONECT   69   54   70                                                       
CONECT   70   69   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   74                                                            
CONECT   74   70   73   75                                                  
CONECT   75   55   74   76                                                  
CONECT   76   75                                                            
CONECT   77   78                                                            
CONECT   78   33   77   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   90                                                  
CONECT   84   83   85   87                                                  
CONECT   85   84                                                            
CONECT   86   81   87                                                       
CONECT   87   84   86   88                                                  
CONECT   88   87   89                                                       
CONECT   89   88                                                            
CONECT   90   83   91                                                       
CONECT   91   90                                                            
CONECT   92   93                                                            
CONECT   93   64   92   94                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97  101                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  105                                                  
CONECT   99   98  100  102                                                  
CONECT  100   99                                                            
CONECT  101   96  102                                                       
CONECT  102   99  101  103                                                  
CONECT  103  102  104                                                       
CONECT  104  103                                                            
CONECT  105   98  106                                                       
CONECT  106  105                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  230    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₇H₈₁O₃₉

Average Mass

1510.3366 Da

Monoisotopic Mass

1509.43550 Da

IUPAC Name

3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1

InChI Key

HWNDTEYNINVJQQ-UHFFFAOYSA-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
Dioscorea alata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-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 7-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Anthocyanidin 7-o-6-p-coumaroyl-glycoside
Flavonoid 3-o-6-p-coumaroyl-glycoside
Anthocyanidin 3-o-6-p-coumaroyl-glycoside
Oligosaccharide
Anthocyanin
Anthocyanidin-7-o-glycoside
Anthocyanidin-3p-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Dimethoxybenzene
Benzopyran
M-dimethoxybenzene
1-benzopyran
Methoxybenzene
Styrene
Anisole
Phenol ether
Phenoxy compound
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Ether
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	1.29	ALOGPS
logP	-3.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.52	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	599.56 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	354.32 m³·mol⁻¹	ChemAxon
Polarizability	145.84 Å³	ChemAxon
Number of Rings	10	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

HMDB0041165

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021055

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

131753053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alatanin A (NP0085575)

MOL for NP0085575 (Alatanin A)

3D MOL for NP0085575 (Alatanin A)

3D SDF for NP0085575 (Alatanin A)

3D-SDF for NP0085575 (Alatanin A)

PDB for NP0085575 (Alatanin A)

3D PDB for NP0085575 (Alatanin A)

SMILES for NP0085575 (Alatanin A)

INCHI for NP0085575 (Alatanin A)

Structure for NP0085575 (Alatanin A)

3D Structure for NP0085575 (Alatanin A)