NP-MRD: Showing NP-Card for 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0231627)

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Record Information

Version

2.0

Created at

2022-09-06 12:34:30 UTC

Updated at

2022-09-06 12:34:30 UTC

NP-MRD ID

NP0231627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate 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)-epigallocatechin 3-O-gallate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate has been detected, but not quantified in, tea. 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Fagopyrum megacarpum, Phyllanthus emblica, Platanus orientalis, Quercus robur and Rhodiola semenovii. This could make epicatechin-(4beta->8)-epigallocatechin 3-O-gallate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241207482D          

 54 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 42 77  1  0
 44 78  1  0
 45 79  1  0
 31 71  1  0
 30 70  1  0
 28 69  1  0
 26 68  1  0
 25 67  1  0
M  END


  Mrv0541 02241207482D          

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    2.0708    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    0.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1988    2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6236   -0.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814    0.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -3.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -3.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -2.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 53  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 47  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2

> <INCHI_KEY>
BUOLDWJIICQRBU-UHFFFAOYSA-N

> <FORMULA>
C37H30O17

> <MOLECULAR_WEIGHT>
746.6239

> <EXACT_MASS>
746.148299534

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63423821969097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.396783575666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753145079773205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001656599351564

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216193185932991

> <JCHEM_POLAR_SURFACE_AREA>
307.75

> <JCHEM_REFRACTIVITY>
184.2536

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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  O   UNK     0       2.519  -2.943   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.519  -1.223   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.167  -0.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.167   1.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.519   1.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.865   1.103   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.215   1.843   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.480   7.117   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.619   5.521   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.215   4.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.215   3.069   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.567   2.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.567   0.738   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.167   4.174   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.059   3.313   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.059   1.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.408   0.982   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.758   1.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.104   1.103   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.456   1.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.456   3.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.408   4.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.758   3.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.104   4.174   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.104   5.644   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.164  -1.717   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.634  -2.575   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.984  -1.717   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.210  -2.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.210  -4.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.562  -4.786   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.911  -4.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.911  -2.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.562  -1.717   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.562  -0.244   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.865  -0.488   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.215  -1.223   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.685   1.103   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.984  -4.786   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.634  -4.048   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.164  -4.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.164  -6.379   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.188  -7.117   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.534  -6.379   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.884  -7.117   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.188  -4.048   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.534  -4.786   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.884  -4.048   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.263  -4.786   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.567   5.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.916   4.539   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.263   5.400   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.916   3.069   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.263   2.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   14                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   53                                                  
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   24                                                       
CONECT   22   15   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   21   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28   40                                                  
CONECT   28   19   27   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34                                                            
CONECT   36    2    6   37                                                  
CONECT   37   36                                                            
CONECT   38   20                                                            
CONECT   39   30   40                                                       
CONECT   40   27   39   41                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   44   46   48                                                  
CONECT   48   47                                                            
CONECT   49   32                                                            
CONECT   50   10   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   12   51   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin-(4b->8)-epigallocatechin 3-O-gallate	Generator
Epicatechin-(4b->8)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin-(4beta->8)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin-(4β->8)-epigallocatechin 3-O-gallate	Generator
Epicatechin-(4β->8)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin(4b->8)epigallocatechin 3-O-gallate	HMDB
8-[2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Catechin-(4a->8)-epigallocatechin 3'-gallate	Generator
Catechin-(4a->8)-epigallocatechin 3'-gallic acid	Generator
Catechin-(4alpha->8)-epigallocatechin 3'-gallic acid	Generator
Catechin-(4α->8)-epigallocatechin 3'-gallate	Generator
Catechin-(4α->8)-epigallocatechin 3'-gallic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₇

Average Mass

746.6239 Da

Monoisotopic Mass

746.14830 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2

InChI Key

BUOLDWJIICQRBU-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Fagopyrum megacarpum	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Platanus orientalis	LOTUS Database	35616633
Quercus robur	LOTUS Database	35616633
Rhodiola semenovii	LOTUS Database	35616633

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
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-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
Polyol
Ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
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	3.2	ALOGPS
logP	4.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	307.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.25 m³·mol⁻¹	ChemAxon
Polarizability	70.63 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

HMDB0039303

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018852

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

14521001

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0231627)

MOL for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0231627 (8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)