NP-MRD: Showing NP-Card for 3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0260357)

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Record Information

Version

2.0

Created at

2022-09-08 02:30:13 UTC

Updated at

2022-09-08 02:30:14 UTC

NP-MRD ID

NP0260357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Description

3-{4-[2-(3,5-Dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Cystophora retroflexa. Based on a literature review very few articles have been published on 3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204302D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082204302D          

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    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -7.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  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
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 39 49  2  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  2  0  0  0  0
 27 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 54  2  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(OC2=C(OC3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C2O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H26O18/c37-13-1-14(38)3-18(2-13)52-36-28(53-33-23(45)6-16(40)7-24(33)46)8-17(41)9-29(36)54-34-25(47)10-19(11-26(34)48)51-35-27(49)12-22(44)31(32(35)50)30-20(42)4-15(39)5-21(30)43/h1-12,37-50H

> <INCHI_KEY>
DEBAGNLZHRIRMC-UHFFFAOYSA-N

> <FORMULA>
C36H26O18

> <MOLECULAR_WEIGHT>
746.586

> <EXACT_MASS>
746.111913997

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3588734405221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

> <JCHEM_LOGP>
5.371705406666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.438155507765334

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9230065483184156

> <JCHEM_PKA_STRONGEST_BASIC>
-5.502080768960078

> <JCHEM_POLAR_SURFACE_AREA>
320.14

> <JCHEM_REFRACTIVITY>
183.89

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.199 -13.699   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+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  O   UNK     0      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.002 -30.800   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.003 -30.030   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.337 -30.800   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    9   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   52                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   49                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   40   48                                                  
CONECT   48   47                                                            
CONECT   49   39   33   50                                                  
CONECT   50   49                                                            
CONECT   51   31   52                                                       
CONECT   52   51   27   53                                                  
CONECT   53   52                                                            
CONECT   54    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₆O₁₈

Average Mass

746.5860 Da

Monoisotopic Mass

746.11191 Da

IUPAC Name

3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

Traditional Name

3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol

CAS Registry Number

Not Available

SMILES

OC1=CC(OC2=C(OC3=C(O)C=C(O)C=C3O)C=C(O)C=C2OC2=C(O)C=C(OC3=C(O)C=C(O)C(=C3O)C3=C(O)C=C(O)C=C3O)C=C2O)=CC(O)=C1

InChI Identifier

InChI=1S/C36H26O18/c37-13-1-14(38)3-18(2-13)52-36-28(53-33-23(45)6-16(40)7-24(33)46)8-17(41)9-29(36)54-34-25(47)10-19(11-26(34)48)51-35-27(49)12-22(44)31(32(35)50)30-20(42)4-15(39)5-21(30)43/h1-12,37-50H

InChI Key

DEBAGNLZHRIRMC-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
Cystophora retroflexa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Biphenol
Diphenylether
Biphenyl
Diaryl ether
Benzenetriol
Phloroglucinol derivative
Resorcinol
Phenol ether
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.37	ChemAxon
pKa (Strongest Acidic)	5.92	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	320.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.89 m³·mol⁻¹	ChemAxon
Polarizability	69.36 Å³	ChemAxon
Number of Rings	6	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

163192675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol (NP0260357)

MOL for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D MOL for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D SDF for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D-SDF for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

PDB for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D PDB for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

SMILES for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

INCHI for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

Structure for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)

3D Structure for NP0260357 (3-{4-[2-(3,5-dihydroxyphenoxy)-5-hydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol)