NP-MRD: Showing NP-Card for 5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol (NP0291151)

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Record Information

Version

1.0

Created at

2022-09-09 22:08:13 UTC

Updated at

2022-09-09 22:08:13 UTC

NP-MRD ID

NP0291151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol

Description

5-{4-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol 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). 5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol is found in Carpophyllum maschalocarpum. 5-{4-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507102D          

 65 71  0  0  0  0            999 V2000
    2.1434  -10.3125    0.0000 O   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
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    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
    2.1434  -12.7875    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
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289  -11.5500    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 24 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  2  0  0  0  0
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 42 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 36 53  1  0  0  0  0
 34 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 30 56  1  0  0  0  0
 18 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 14 59  1  0  0  0  0
 12 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
  8 62  1  0  0  0  0
  6 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
  2 65  1  0  0  0  0
M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
  -14.3151    0.0765   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8016   -3.1603   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4352   -3.2783    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241507102D          

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M  END
> <DATABASE_ID>
NP0291151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(OC4=CC(O)=C(O)C(O)=C4OC4=CC(O)=C(OC5=CC(O)=C(OC6=CC(O)=C(O)C(O)=C6)C(O)=C5)C(O)=C4)C(O)=C3)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H30O23/c43-14-1-23(47)37(24(48)2-14)61-16-5-27(51)39(28(52)6-16)63-18-9-31(55)41(32(56)10-18)65-33-13-22(46)35(58)36(59)42(33)64-19-11-29(53)40(30(54)12-19)62-17-7-25(49)38(26(50)8-17)60-15-3-20(44)34(57)21(45)4-15/h1-13,43-59H

> <INCHI_KEY>
UOIILTRLCWFFOR-UHFFFAOYSA-N

> <FORMULA>
C42H30O23

> <MOLECULAR_WEIGHT>
902.679

> <EXACT_MASS>
902.117787226

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
79.99598345063706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.814358445666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
6.241382648274756

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.677760354433876

> <JCHEM_PKA_STRONGEST_BASIC>
-6.100768428873502

> <JCHEM_POLAR_SURFACE_AREA>
399.2900000000001

> <JCHEM_REFRACTIVITY>
217.17809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -28.490   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668 -28.490   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   65                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   63                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   62                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   60                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   57                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   56                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   54                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   53                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42                                                       
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   36                                                       
CONECT   54   34   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   30                                                       
CONECT   57   18   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   14                                                       
CONECT   60   12   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    8                                                       
CONECT   63    6   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    2                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₀O₂₃

Average Mass

902.6790 Da

Monoisotopic Mass

902.11779 Da

IUPAC Name

5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol

Traditional Name

5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(OC2=CC(O)=C(OC3=CC(O)=C(OC4=CC(O)=C(O)C(O)=C4OC4=CC(O)=C(OC5=CC(O)=C(OC6=CC(O)=C(O)C(O)=C6)C(O)=C5)C(O)=C4)C(O)=C3)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C42H30O23/c43-14-1-23(47)37(24(48)2-14)61-16-5-27(51)39(28(52)6-16)63-18-9-31(55)41(32(56)10-18)65-33-13-22(46)35(58)36(59)42(33)64-19-11-29(53)40(30(54)12-19)62-17-7-25(49)38(26(50)8-17)60-15-3-20(44)34(57)21(45)4-15/h1-13,43-59H

InChI Key

UOIILTRLCWFFOR-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
Carpophyllum maschalocarpum	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
Diphenylether
Diaryl ether
Benzenetriol
Phloroglucinol derivative
Pyrogallol derivative
Resorcinol
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Polyol
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	4.36	ALOGPS
logP	5.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	5.68	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	399.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	217.18 m³·mol⁻¹	ChemAxon
Polarizability	80 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol (NP0291151)

MOL for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

3D MOL for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

3D SDF for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

3D-SDF for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

PDB for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

3D PDB for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

SMILES for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

INCHI for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

Structure for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)

3D Structure for NP0291151 (5-{4-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,6-dihydroxyphenoxy}-4-{4-[3,5-dihydroxy-4-(3,4,5-trihydroxyphenoxy)phenoxy]-3,5-dihydroxyphenoxy}benzene-1,2,3-triol)