NP-MRD: Showing NP-Card for Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside (NP0056375)

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Record Information

Version

2.0

Created at

2022-04-28 02:10:33 UTC

Updated at

2022-04-28 02:10:33 UTC

NP-MRD ID

NP0056375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside

Description

(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-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''. Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside is found in Potentilla viscosa and Quercus marilandica Muenchh.. Based on a literature review very few articles have been published on (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204102D          

 53 59  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5350   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  2  0  0  0  0
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  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
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  4 15  1  6  0  0  0
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  2 27  1  0  0  0  0
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M  END

     RDKit          3D

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    2.2204    3.7756   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 59  1  1
  8 60  1  0
  8 61  1  0
 39 78  1  1
 41 79  1  0
 42 80  1  0
 44 81  1  0
 46 82  1  0
 47 83  1  0
 16 65  1  1
 35 76  1  6
 36 77  1  0
 26 70  1  1
 19 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 28 71  1  0
 29 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 14 64  1  0
 12 63  1  0
 11 62  1  0
 48 84  1  6
 49 85  1  0
 50 86  1  6
 51 87  1  0
 52 88  1  6
 53 89  1  0
M  END


  Mrv1652304282204102D          

 53 59  0  0  1  0            999 V2000
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   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  4 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 24  1  6  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  1 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 51  1  0  0  0  0
 29 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](O[C@H]2CC3=C(O[C@@H]2C2=CC=C(O)C(O)=C2)C([C@H]2[C@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C(O)=C2)=C(O)C=C3O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)51-24-9-15-18(41)10-22(45)27(35(15)53-33(24)12-1-3-16(39)19(42)5-12)28-26-21(44)7-14(38)8-23(26)50-34(30(28)47)13-2-4-17(40)20(43)6-13/h1-8,10,24-25,28-34,36-49H,9,11H2/t24-,25-,28-,29-,30-,31+,32-,33+,34+,36-/m0/s1

> <INCHI_KEY>
IJOGCYCDAZWSPD-VUDZMCIWSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.667

> <EXACT_MASS>
740.195249699

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.77598422345869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.3449093680000002

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.1265332075665

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.692993700818734

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176732717987236

> <JCHEM_POLAR_SURFACE_AREA>
299.90999999999997

> <JCHEM_REFRACTIVITY>
178.9213

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <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      -1.334  -5.390   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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.866   0.161   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -0.770   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.865  -5.551   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6   30                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14   10                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27    2   28   53                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   52                                                  
CONECT   30   29    1   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   49                                                  
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42                                                            
CONECT   45   41                                                            
CONECT   46   33   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   32   50                                                  
CONECT   50   49                                                            
CONECT   51   47                                                            
CONECT   52   29                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₇

Average Mass

740.6670 Da

Monoisotopic Mass

740.19525 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](O[C@H]2CC3=C(O[C@@H]2C2=CC=C(O)C(O)=C2)C([C@H]2[C@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C(O)=C2)=C(O)C=C3O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)51-24-9-15-18(41)10-22(45)27(35(15)53-33(24)12-1-3-16(39)19(42)5-12)28-26-21(44)7-14(38)8-23(26)50-34(30(28)47)13-2-4-17(40)20(43)6-13/h1-8,10,24-25,28-34,36-49H,9,11H2/t24-,25-,28-,29-,30-,31+,32-,33+,34+,36-/m0/s1

InChI Key

IJOGCYCDAZWSPD-VUDZMCIWSA-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
Potentilla viscosa	Plant	KNApSAcK
Quercus marilandica Muenchh.	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

B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Flavonoid-3-o-glycoside
Flavonoid o-glycoside
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	1.57	ALOGPS
logP	1.34	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	299.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.92 m³·mol⁻¹	ChemAxon
Polarizability	70.78 Å³	ChemAxon
Number of Rings	7	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

162999812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside (NP0056375)

MOL for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

3D MOL for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

3D SDF for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

3D-SDF for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

PDB for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

3D PDB for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

SMILES for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

INCHI for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

Structure for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)

3D Structure for NP0056375 (Catechin-(4alpha->8)-catechin-3-O-beta-D-glucopyranoside)