NP-MRD: Showing NP-Card for (2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0285695)

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Record Information

Version

2.0

Created at

2022-09-09 13:58:39 UTC

Updated at

2022-09-09 13:58:39 UTC

NP-MRD ID

NP0285695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Description

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 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''. (2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Rumex acetosa. Based on a literature review very few articles have been published on (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215582D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092215582D          

 52 58  0  0  1  0            999 V2000
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -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  2  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   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
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
 11 32  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(O[C@@H]([C@@H](C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)36-34(48)31(29-22(42)10-18(39)11-27(29)51-36)30-23(43)13-26-19(32(30)46)12-28(35(50-26)15-3-6-20(40)21(41)7-15)52-37(49)16-8-24(44)33(47)25(45)9-16/h1-11,13,28,31,34-36,38-48H,12H2/t28-,31-,34-,35-,36-/m1/s1

> <INCHI_KEY>
SVTHEFRUZCGPJE-DQUMCVOZSA-N

> <FORMULA>
C37H30O15

> <MOLECULAR_WEIGHT>
714.632

> <EXACT_MASS>
714.158470266

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.24940696965763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
5.003914218999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.881139804122771

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.030261470826192

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214603245096328

> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

> <JCHEM_REFRACTIVITY>
180.2918

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.240   1.246   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   32                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   22   12   31                                                  
CONECT   31   30                                                            
CONECT   32   11    6   33                                                  
CONECT   33   32                                                            
CONECT   34    7   35                                                       
CONECT   35   34    4   36                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44    2   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₅

Average Mass

714.6320 Da

Monoisotopic Mass

714.15847 Da

IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(O[C@@H]([C@@H](C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)36-34(48)31(29-22(42)10-18(39)11-27(29)51-36)30-23(43)13-26-19(32(30)46)12-28(35(50-26)15-3-6-20(40)21(41)7-15)52-37(49)16-8-24(44)33(47)25(45)9-16/h1-11,13,28,31,34-36,38-48H,12H2/t28-,31-,34-,35-,36-/m1/s1

InChI Key

SVTHEFRUZCGPJE-DQUMCVOZSA-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
Rumex acetosa	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
Bi- and polyflavonoid skeleton
Catechin gallate
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5	ChemAxon
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	267.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	180.29 m³·mol⁻¹	ChemAxon
Polarizability	69.25 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

162940056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0285695)

MOL for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0285695 ((2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2r,3r,4s)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)