NP-MRD: Showing NP-Card for Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate (NP0045687)

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Record Information

Version

2.0

Created at

2022-03-17 19:34:00 UTC

Updated at

2022-03-17 19:34:00 UTC

NP-MRD ID

NP0045687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212202D          

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M  END


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 28 29  1  0  0  0  0
 28 39  1  1  0  0  0
 29 30  1  6  0  0  0
 32 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 41  1  0  0  0  0
 61 42  2  0  0  0  0
 61 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 59  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 58  1  0  0  0  0
 46 45  2  0  0  0  0
 45 48  1  0  0  0  0
 47 46  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 74  1  6  0  0  0
 50 51  1  6  0  0  0
 53 51  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 52 56  2  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 60  1  0  0  0  0
  7 61  1  1  0  0  0
 48 62  1  1  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 67 70  1  0  0  0  0
 68 71  1  0  0  0  0
 65 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045687

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H42O22/c53-21-12-30(61)38-37(13-21)71-47(18-2-5-24(55)28(59)8-18)45(69)42(38)39-32(63)16-33(64)41-43(40-31(62)15-26(57)22-14-36(67)46(72-49(22)40)17-1-4-23(54)27(58)7-17)51(74-52(70)20-10-34(65)44(68)35(66)11-20)48(73-50(39)41)19-3-6-25(56)29(60)9-19/h1-13,15-16,36,42-43,45-48,51,53-69H,14H2/t36-,42+,43-,45+,46+,47+,48+,51+/m0/s1

> <INCHI_KEY>
XLGRDEOFHNGKLV-OKJFZLKJSA-N

> <FORMULA>
C52H42O22

> <MOLECULAR_WEIGHT>
1018.8767

> <EXACT_MASS>
1018.216773028

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
96.98135164144301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
6.020986895666668

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.803919874233554

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.015964786293788

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216499908845816

> <JCHEM_POLAR_SURFACE_AREA>
397.90000000000003

> <JCHEM_REFRACTIVITY>
254.78100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

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

> <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      -0.284  -7.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.284  -9.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.049  -9.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.383  -9.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.383  -7.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.717  -6.838   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.717  -9.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.051  -9.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.051  -7.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.384  -6.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.718  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.384  -5.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.718  -7.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.052  -6.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.052  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.386  -4.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.049 -11.494   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.384  -9.954   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.718  -3.024   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.618  -6.874   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.050  -6.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.515 -24.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.897 -26.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.214 -25.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.182 -24.430   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.499 -23.596   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.563 -26.711   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.881 -25.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.848 -24.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.166 -23.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.451 -21.239   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.134 -22.037   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.516 -24.319   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.833 -23.521   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.801 -21.981   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.118 -21.184   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.929 -28.307   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.166 -23.743   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.231 -26.656   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.547 -26.025   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.183 -24.263   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.441 -13.784   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.473 -15.324   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.823 -16.066   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.140 -15.268   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.108 -13.729   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.425 -12.895   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.489 -16.011   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.807 -15.213   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.774 -13.637   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.092 -12.876   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.377 -10.539   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.060 -11.336   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.441 -13.618   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.759 -12.820   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.727 -11.281   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.044 -10.483   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.855 -17.606   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.092 -13.042   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.108 -13.562   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.759 -12.987   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.833 -23.688   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.776 -15.955   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.236 -15.955   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.466 -17.289   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.236 -18.623   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.776 -18.623   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.546 -17.289   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      14.546 -14.621   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.546 -19.956   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.086 -17.289   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       9.926 -17.289   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       9.156 -18.623   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.156 -15.955   0.000  0.00  0.00           O+0
CONECT    1   21    2   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5   21    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   61                                                  
CONECT    8    7    9   18                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   19                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    3                                                            
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20    1                                                            
CONECT   21    1    5                                                       
CONECT   22   62   40   38                                                  
CONECT   23   40   24   37                                                  
CONECT   24   23   25   27                                                  
CONECT   25   62   24   26                                                  
CONECT   26   25   29                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   26   28   30                                                  
CONECT   30   29   32   33                                                  
CONECT   31   32   35                                                       
CONECT   32   30   31                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   31   34   36                                                  
CONECT   36   35                                                            
CONECT   37   23                                                            
CONECT   38   22                                                            
CONECT   39   28                                                            
CONECT   40   22   23                                                       
CONECT   41   34                                                            
CONECT   42   61   43   59                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   58                                                  
CONECT   45   44   46   48                                                  
CONECT   46   61   45   47                                                  
CONECT   47   46   50                                                       
CONECT   48   45   49   62                                                  
CONECT   49   48   50   74                                                  
CONECT   50   47   49   51                                                  
CONECT   51   50   53   54                                                  
CONECT   52   53   56                                                       
CONECT   53   51   52                                                       
CONECT   54   51   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   52   55   57                                                  
CONECT   57   56                                                            
CONECT   58   44                                                            
CONECT   59   42                                                            
CONECT   60   55                                                            
CONECT   61   42   46    7                                                  
CONECT   62   22   25   48                                                  
CONECT   63   64   68   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   63   71                                                  
CONECT   69   63                                                            
CONECT   70   67                                                            
CONECT   71   68                                                            
CONECT   72   65   73   74                                                  
CONECT   73   72                                                            
CONECT   74   49   72                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  166    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin-(4b->8)-epicatechin-(4b->8)-catechin 3''-gallate	Generator
Epicatechin-(4b->8)-epicatechin-(4b->8)-catechin 3''-gallic acid	Generator
Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallic acid	Generator
Epicatechin-(4β->8)-epicatechin-(4β->8)-catechin 3''-gallate	Generator
Epicatechin-(4β->8)-epicatechin-(4β->8)-catechin 3''-gallic acid	Generator

Chemical Formula

C₅₂H₄₂O₂₂

Average Mass

1018.8767 Da

Monoisotopic Mass

1018.21677 Da

IUPAC Name

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

134958-50-2

SMILES

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

InChI Identifier

InChI=1S/C52H42O22/c53-21-12-30(61)38-37(13-21)71-47(18-2-5-24(55)28(59)8-18)45(69)42(38)39-32(63)16-33(64)41-43(40-31(62)15-26(57)22-14-36(67)46(72-49(22)40)17-1-4-23(54)27(58)7-17)51(74-52(70)20-10-34(65)44(68)35(66)11-20)48(73-50(39)41)19-3-6-25(56)29(60)9-19/h1-13,15-16,36,42-43,45-48,51,53-69H,14H2/t36-,42+,43-,45+,46+,47+,48+,51+/m0/s1

InChI Key

XLGRDEOFHNGKLV-OKJFZLKJSA-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
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	3.85	ALOGPS
logP	6.02	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	397.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	254.78 m³·mol⁻¹	ChemAxon
Polarizability	96.98 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001642

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

101607200

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate (NP0045687)

MOL for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D MOL for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D SDF for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D-SDF for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

PDB for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D PDB for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

SMILES for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

INCHI for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

Structure for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)

3D Structure for NP0045687 (Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate)