NP-MRD: Showing NP-Card for Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin (NP0086439)

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Record Information

Version

2.0

Created at

2022-04-29 06:44:36 UTC

Updated at

2022-04-29 06:44:36 UTC

NP-MRD ID

NP0086439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin

Description

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin is found in Rumex acetosa . Based on a literature review very few articles have been published on (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208442D          

 62 70  0  0  1  0            999 V2000
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0874    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 51  1  0  0  0  0
  9 52  1  0  0  0  0
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 59 60  1  0  0  0  0
  6 60  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  2  0  0  0  0
  2 62  1  0  0  0  0
M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
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    8.2035   -3.6480    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298   -3.6631    1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4625    1.7978   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3448    4.1432   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    5.3015   -1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    4.1150   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292208442D          

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M  END
> <DATABASE_ID>
NP0086439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O17/c46-19-5-1-16(2-6-19)42-39(58)37(33-27(53)11-20(47)12-32(33)60-42)35-29(55)15-30(56)36-38(40(59)43(62-45(35)36)18-4-8-23(49)26(52)10-18)34-28(54)14-24(50)21-13-31(57)41(61-44(21)34)17-3-7-22(48)25(51)9-17/h1-12,14-15,31,37-43,46-59H,13H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

> <INCHI_KEY>
CUWYYGBRYUJROZ-XILRTYJMSA-N

> <FORMULA>
C45H38O17

> <MOLECULAR_WEIGHT>
850.782

> <EXACT_MASS>
850.210899764

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
85.14991399813985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.739948333666668

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.103080577642167

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.673836082552612

> <JCHEM_PKA_STRONGEST_BASIC>
-5.195437123990602

> <JCHEM_POLAR_SURFACE_AREA>
310.90999999999997

> <JCHEM_REFRACTIVITY>
217.03539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -18.672   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.138   9.401   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -12.003  13.090   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670   8.470   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -21.339   6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -21.339   9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -17.338  11.550   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.763   3.556   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   61                                                  
CONECT    6    5    7   60                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   52                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   51                                                  
CONECT   38   37   31   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41                                                       
CONECT   49   40   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   37                                                       
CONECT   52    9   53   59                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   52   58   60                                                  
CONECT   60   59    6                                                       
CONECT   61    5   62                                                       
CONECT   62   61    2                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₈O₁₇

Average Mass

850.7820 Da

Monoisotopic Mass

850.21090 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C45H38O17/c46-19-5-1-16(2-6-19)42-39(58)37(33-27(53)11-20(47)12-32(33)60-42)35-29(55)15-30(56)36-38(40(59)43(62-45(35)36)18-4-8-23(49)26(52)10-18)34-28(54)14-24(50)21-13-31(57)41(61-44(21)34)17-3-7-22(48)25(51)9-17/h1-12,14-15,31,37-43,46-59H,13H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

InChI Key

CUWYYGBRYUJROZ-XILRTYJMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rumex acetosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

C-type proanthocyanidin
B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
Flavan-3-ol
Hydroxyflavonoid
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
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	3.57	ALOGPS
logP	4.74	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	310.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	217.04 m³·mol⁻¹	ChemAxon
Polarizability	85.15 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056712

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

162891895

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin (NP0086439)

MOL for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

3D MOL for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

3D SDF for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

3D-SDF for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

PDB for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

3D PDB for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

SMILES for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

INCHI for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

Structure for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)

3D Structure for NP0086439 (Epiafzelechin(4beta->8)epicatechin(4beta->8)epicatechin)