NP-MRD: Showing NP-Card for Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate) (NP0056400)

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Record Information

Version

2.0

Created at

2022-04-28 02:11:39 UTC

Updated at

2022-04-28 02:11:39 UTC

NP-MRD ID

NP0056400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)

Description

(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate 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''. Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate) is found in Salix sieboldiana. Based on a literature review very few articles have been published on (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204112D          

 73 82  0  0  1  0            999 V2000
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M  END

     RDKit          3D

117126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204112D          

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M  END
> <DATABASE_ID>
NP0056400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C2O[C@@H]([C@@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](C4)OC(=O)[C@]3(O)C=CCCC3=O)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C52H44O21/c53-22-14-31(61)38-35(15-22)70-47(20-5-8-25(55)29(59)12-20)44(66)42(38)40-33(63)18-34(64)41-43(45(67)48(73-50(40)41)21-6-9-26(56)30(60)13-21)39-32(62)17-27(57)23-16-36(71-51(68)52(69)10-2-1-3-37(52)65)46(72-49(23)39)19-4-7-24(54)28(58)11-19/h2,4-15,17-18,36,42-48,53-64,66-67,69H,1,3,16H2/t36-,42-,43+,44-,45+,46-,47-,48-,52+/m1/s1

> <INCHI_KEY>
LSIGTTOGQNKJQP-HVBBSBMZSA-N

> <FORMULA>
C52H44O21

> <MOLECULAR_WEIGHT>
1004.903

> <EXACT_MASS>
1004.237508437

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
96.81188293690451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.370287959

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.014260560495641

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607219055370935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214622375618771

> <JCHEM_POLAR_SURFACE_AREA>
374.51000000000005

> <JCHEM_REFRACTIVITY>
252.4258

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.185  11.817   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.175  10.638   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.712  13.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.722  14.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.205  14.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.679  12.730   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.195  10.103   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.533   2.471   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.573   5.866   0.000  0.00  0.00           O+0
CONECT    1    2    6   32                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20   21                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
CONECT   21   14                                                            
CONECT   22    8   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30    4                                                            
CONECT   31    2                                                            
CONECT   32    1   33   41                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   73                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   72                                                  
CONECT   37   36   38   51                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   32   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   37   52   60                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   71                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   70                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   51   61                                                  
CONECT   61   60                                                            
CONECT   62   59   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   62                                                       
CONECT   68   66                                                            
CONECT   69   65                                                            
CONECT   70   55                                                            
CONECT   71   53                                                            
CONECT   72   36                                                            
CONECT   73   34                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3S,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]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid	Generator

Chemical Formula

C₅₂H₄₄O₂₁

Average Mass

1004.9030 Da

Monoisotopic Mass

1004.23751 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C2O[C@@H]([C@@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](C4)OC(=O)[C@]3(O)C=CCCC3=O)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C52H44O21/c53-22-14-31(61)38-35(15-22)70-47(20-5-8-25(55)29(59)12-20)44(66)42(38)40-33(63)18-34(64)41-43(45(67)48(73-50(40)41)21-6-9-26(56)30(60)13-21)39-32(62)17-27(57)23-16-36(71-51(68)52(69)10-2-1-3-37(52)65)46(72-49(23)39)19-4-7-24(54)28(58)11-19/h2,4-15,17-18,36,42-48,53-64,66-67,69H,1,3,16H2/t36-,42-,43+,44-,45+,46-,47-,48-,52+/m1/s1

InChI Key

LSIGTTOGQNKJQP-HVBBSBMZSA-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
Salix sieboldiana	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
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Acyloin
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.01	ALOGPS
logP	5.37	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	374.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	252.43 m³·mol⁻¹	ChemAxon
Polarizability	96.81 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

Not Available

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

163184559

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)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate) (NP0056400)

MOL for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

3D MOL for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

3D SDF for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

3D-SDF for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

PDB for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

3D PDB for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

SMILES for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

INCHI for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

Structure for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))

3D Structure for NP0056400 (Epicatechin-(4beta->8)-catechin-(4alpha->8)-catechin-3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate))