NP-MRD: Showing NP-Card for Alatanin B (NP0085576)

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Record Information

Version

2.0

Created at

2022-04-29 06:05:20 UTC

Updated at

2022-04-29 06:05:20 UTC

NP-MRD ID

NP0085576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alatanin B

Description

Alatanin B 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 B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Alatanin B has been detected, but not quantified in, root vegetables. Alatanin B is found in Dioscorea alata . This could make alatanin b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208352D          

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M  CHG  1  11   1
M  END

     RDKit          3D

166174  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  81   1
M  END


  Mrv0541 02241208352D          

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  1  2  1  0  0  0  0
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M  CHG  1  11   1
M  END
> <DATABASE_ID>
NP0085576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1

> <INCHI_KEY>
XGIATRRVWDRDPO-UHFFFAOYSA-O

> <FORMULA>
C61H71O34

> <MOLECULAR_WEIGHT>
1348.196

> <EXACT_MASS>
1347.38267442

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
131.2288019593464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
-1.2396999999999996

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.18580716858378

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.524593493757512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947350068270267

> <JCHEM_POLAR_SURFACE_AREA>
520.4100000000002

> <JCHEM_REFRACTIVITY>
321.90960000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]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       0.666  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.666  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.666  -5.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666  -6.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666  -7.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -6.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -5.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.667  -5.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.667  -6.929   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.335  -7.699   0.000  0.00  0.00           O+1
HETATM   12  O   UNK     0       6.002  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.667  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.667  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.666   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.666   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.666   6.929   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.668  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.002  -7.699   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.334  -6.929   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.668  -7.699   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.668  -9.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.334 -10.009   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.002  -9.239   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.334 -11.549   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.668 -12.319   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.003 -11.549   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.335 -12.319   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.669 -11.549   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.002 -12.319   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.334 -14.629   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.668 -13.859   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.003 -14.629   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.335 -13.859   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.669 -14.629   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.666   0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.666   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.666   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.666   3.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.001   4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.668   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.003 -10.009   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.003 -16.169   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.001  -7.699   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.335  -6.929   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.335  -5.389   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.667  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.667  -3.080   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.002  -2.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.667  -9.239   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.667  -7.699   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.002  -6.929   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.002  -5.389   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.334  -4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -7.334  -7.699   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.001   1.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.001   9.239   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.666   8.469   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.666   9.239   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.666  10.779   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.001  11.549   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.001  13.089   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.335  13.859   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.667  13.089   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       6.002  13.859   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       3.335  10.779   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.667  11.549   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       6.002  10.779   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       7.334  11.549   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       3.335  15.399   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       4.667  16.169   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -4.667   0.000   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -6.002  -0.770   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -7.334   0.000   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -7.334   1.540   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -8.668   2.310   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -8.668   3.850   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -10.003   4.620   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -11.335   3.850   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -12.669   4.620   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -10.003   1.540   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -11.335   2.310   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -12.669   1.540   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0     -14.002   2.310   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0     -10.003   6.160   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0     -11.335   6.929   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   28                                                  
CONECT   11    6   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   67                                                       
CONECT   23   24                                                            
CONECT   24   13   23   25                                                  
CONECT   25   24   26   50                                                  
CONECT   26   15   25   27                                                  
CONECT   27   26                                                            
CONECT   28   10   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33   34                                                  
CONECT   33   28   32                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   35   40   42                                                  
CONECT   42   41   43   52                                                  
CONECT   43   37   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   18   45   47                                                  
CONECT   47   46   48   65                                                  
CONECT   48   20   47   49                                                  
CONECT   49   48                                                            
CONECT   50   25                                                            
CONECT   51   31                                                            
CONECT   52   42                                                            
CONECT   53    4   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   82                                                       
CONECT   59   60                                                            
CONECT   60   54   59   61                                                  
CONECT   61   60   62   64                                                  
CONECT   62   56   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   47                                                            
CONECT   66   67                                                            
CONECT   67   22   66   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   79                                                  
CONECT   73   72   74   76                                                  
CONECT   74   73                                                            
CONECT   75   70   76                                                       
CONECT   76   73   75   77                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   72   80                                                       
CONECT   80   79                                                            
CONECT   81   82                                                            
CONECT   82   58   81   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   94                                                  
CONECT   88   87   89   91                                                  
CONECT   89   88                                                            
CONECT   90   85   91                                                       
CONECT   91   88   90   92                                                  
CONECT   92   91   93                                                       
CONECT   93   92                                                            
CONECT   94   87   95                                                       
CONECT   95   94                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₇₁O₃₄

Average Mass

1348.1960 Da

Monoisotopic Mass

1347.38267 Da

IUPAC Name

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}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]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(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1

InChI Key

XGIATRRVWDRDPO-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
Anthocyanin
Anthocyanidin-7-o-glycoside
Anthocyanidin-3p-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Disaccharide
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1-benzopyran
Benzopyran
Methoxybenzene
Styrene
Anisole
Phenol ether
Phenoxy compound
Fatty acid ester
Alkyl aryl ether
Phenol
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
Polyol
Ether
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	1.73	ALOGPS
logP	-1.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.52	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	520.41 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	321.91 m³·mol⁻¹	ChemAxon
Polarizability	131.23 Å³	ChemAxon
Number of Rings	9	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

HMDB0041164

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021054

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

131753052

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alatanin B (NP0085576)

MOL for NP0085576 (Alatanin B)

3D MOL for NP0085576 (Alatanin B)

3D SDF for NP0085576 (Alatanin B)

3D-SDF for NP0085576 (Alatanin B)

PDB for NP0085576 (Alatanin B)

3D PDB for NP0085576 (Alatanin B)

SMILES for NP0085576 (Alatanin B)

INCHI for NP0085576 (Alatanin B)

Structure for NP0085576 (Alatanin B)

3D Structure for NP0085576 (Alatanin B)