NP-MRD: Showing NP-Card for Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin (NP0056361)

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Record Information

Version

2.0

Created at

2022-04-28 02:09:55 UTC

Updated at

2022-04-28 02:09:55 UTC

NP-MRD ID

NP0056361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin

Description

(4R,5R,6S,14R)-4,14-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,8-dihydroxy-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-12-one 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''. Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin is found in Kandelia candel. Based on a literature review very few articles have been published on (4R,5R,6S,14R)-4,14-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,8-dihydroxy-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-12-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204092D          

 75 85  0  0  1  0            999 V2000
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M  END

     RDKit          3D

119129  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0056361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C5C(O)=CC5=C6[C@H](CC(=O)O5)C5=CC=C(O)C(O)=C5)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@H]1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H44O21/c55-24-5-1-18(9-29(24)60)22-14-39(69)72-38-17-36(67)44-46(48(71)50(74-53(44)40(22)38)20-3-7-26(57)31(62)11-20)43-35(66)16-34(65)42-45(47(70)51(75-54(42)43)21-4-8-27(58)32(63)12-21)41-33(64)15-28(59)23-13-37(68)49(73-52(23)41)19-2-6-25(56)30(61)10-19/h1-12,15-17,22,37,45-51,55-68,70-71H,13-14H2/t22-,37+,45-,46+,47-,48-,49+,50-,51-/m1/s1

> <INCHI_KEY>
OIOFMCKFBHNNEQ-IBQPFSEVSA-N

> <FORMULA>
C54H44O21

> <MOLECULAR_WEIGHT>
1028.925

> <EXACT_MASS>
1028.237508437

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
100.75400512973664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,6S,14R)-4,14-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,8-dihydroxy-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-12-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
5.466564402333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.931415414538769

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.523817089694113

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5729273302405575

> <JCHEM_POLAR_SURFACE_AREA>
377.6700000000001

> <JCHEM_REFRACTIVITY>
260.0381

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,6S,14R)-4,14-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,8-dihydroxy-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-12-one

> <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      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.002 -27.720   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.867 -16.009   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.200 -11.389   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.428 -20.496   0.000  0.00  0.00           O+0
CONECT    1    2    6   34                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9                                                       
CONECT   16   11   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24    7                                                            
CONECT   25    3   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   27                                                            
CONECT   33    2                                                            
CONECT   34    1   35   43                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   68                                                  
CONECT   38   37   39   67                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   34   44                                                  
CONECT   44   43                                                            
CONECT   45   41                                                            
CONECT   46   39   47   55                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   59                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   46   56                                                  
CONECT   56   55                                                            
CONECT   57   53                                                            
CONECT   58   50                                                            
CONECT   59   49   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   38                                                            
CONECT   68   37   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   74                                                  
CONECT   72   71   73                                                       
CONECT   73   72   68                                                       
CONECT   74   71                                                            
CONECT   75   70                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₄₄O₂₁

Average Mass

1028.9250 Da

Monoisotopic Mass

1028.23751 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C5C(O)=CC5=C6[C@H](CC(=O)O5)C5=CC=C(O)C(O)=C5)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@H]1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C54H44O21/c55-24-5-1-18(9-29(24)60)22-14-39(69)72-38-17-36(67)44-46(48(71)50(74-53(44)40(22)38)20-3-7-26(57)31(62)11-20)43-35(66)16-34(65)42-45(47(70)51(75-54(42)43)21-4-8-27(58)32(63)12-21)41-33(64)15-28(59)23-13-37(68)49(73-52(23)41)19-2-6-25(56)30(61)10-19/h1-12,15-17,22,37,45-51,55-68,70-71H,13-14H2/t22-,37+,45-,46+,47-,48-,49+,50-,51-/m1/s1

InChI Key

OIOFMCKFBHNNEQ-IBQPFSEVSA-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
Kandelia candel	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
Pyranoflavonoid
Linear 1,7-diphenylheptane skeleton
Pyranoneoflavonoid
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Neoflavonoid skeleton
Neoflavan
Flavan
Angular pyranocoumarin
Pyranocoumarin
Pyranochromene
3,4-dihydrocoumarin
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
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	4.05	ALOGPS
logP	5.47	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	377.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	260.04 m³·mol⁻¹	ChemAxon
Polarizability	100.75 Å³	ChemAxon
Number of Rings	11	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

163184576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin (NP0056361)

MOL for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

3D MOL for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

3D SDF for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

3D-SDF for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

PDB for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

3D PDB for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

SMILES for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

INCHI for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

Structure for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)

3D Structure for NP0056361 (Cinchonain-1b-(4beta->8)-epicatechin-(4beta->8)-catechin)