NP-MRD: Showing NP-Card for [3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate (NP0206053)

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Record Information

Version

2.0

Created at

2022-09-05 02:08:39 UTC

Updated at

2022-09-05 02:08:39 UTC

NP-MRD ID

NP0206053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

Description

[4-Hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. [3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate is found in Hamamelis virginiana. [4-Hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500452D          

 54 58  0  0  0  0            999 V2000
    3.4175   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241500452D          

 54 58  0  0  0  0            999 V2000
    3.4175   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4613   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -3.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -2.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -4.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -5.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -6.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -7.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -7.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -7.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317   -7.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -6.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382   -1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -3.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2491   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6468   -2.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636   -0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8075   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    2.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    1.3227    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 39  1  0  0  0  0
 27 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 46 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C(=O)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O20/c35-17-3-1-13(2-4-17)31(47)54-33-34(49,12-51-30(46)15-7-20(38)26(43)21(39)8-15)28(53-32(48)16-9-22(40)27(44)23(41)10-16)24(52-33)11-50-29(45)14-5-18(36)25(42)19(37)6-14/h1-10,24,28,33,35-44,49H,11-12H2

> <INCHI_KEY>
SNMOFYXORHLALC-UHFFFAOYSA-N

> <FORMULA>
C34H28O20

> <MOLECULAR_WEIGHT>
756.578

> <EXACT_MASS>
756.117393302

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7433640014454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.877008603666666

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.114109686698235

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.637008139478285

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902250310179

> <JCHEM_POLAR_SURFACE_AREA>
336.96

> <JCHEM_REFRACTIVITY>
175.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <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       6.379  -2.454   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.915  -2.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.594  -4.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.130  -4.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.985  -3.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306  -2.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -1.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.521  -4.357   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.201  -5.864   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.624  -3.327   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.088  -3.803   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.564  -5.267   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.104  -5.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.009  -6.513   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.383  -7.920   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.288  -9.166   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.820  -9.005   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.662 -10.573   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.130 -10.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.504 -12.141   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.972 -12.302   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.409 -13.387   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.783 -14.793   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.941 -13.226   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.846 -14.472   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.567 -11.819   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.580  -3.803   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.045  -3.327   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.189  -4.357   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.869  -5.864   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.654  -3.881   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.798  -4.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.263  -4.436   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.407  -5.466   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.583  -2.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -13.048  -2.454   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.439  -1.899   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.759  -0.393   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.974  -2.375   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.334  -2.898   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.090  -1.556   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.578  -1.556   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.038  -1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.282  -0.198   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.258  -0.182   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.066   1.127   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.606   1.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.390   2.437   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.930   2.421   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.634   3.779   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.418   5.104   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.094   3.795   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.338   5.136   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.310   2.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   13   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31                                                       
CONECT   40   27   11   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
[4-Hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₈O₂₀

Average Mass

756.5780 Da

Monoisotopic Mass

756.11739 Da

IUPAC Name

[4-hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[4-hydroxy-5-(4-hydroxybenzoyloxy)-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=O)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H28O20/c35-17-3-1-13(2-4-17)31(47)54-33-34(49,12-51-30(46)15-7-20(38)26(43)21(39)8-15)28(53-32(48)16-9-22(40)27(44)23(41)10-16)24(52-33)11-50-29(45)14-5-18(36)25(42)19(37)6-14/h1-10,24,28,33,35-44,49H,11-12H2

InChI Key

SNMOFYXORHLALC-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
Hamamelis virginiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pentose monosaccharide
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.64	ALOGPS
logP	3.88	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	336.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.24 m³·mol⁻¹	ChemAxon
Polarizability	70.74 Å³	ChemAxon
Number of Rings	5	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

85175321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate (NP0206053)

MOL for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0206053 ([3-hydroxy-2-(4-hydroxybenzoyloxy)-4-(3,4,5-trihydroxybenzoyloxy)-5-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate)