NP-MRD: Showing NP-Card for Bisfucotetraphlorethol-A heptadeca-acetate (NP0077894)

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Record Information

Version

2.0

Created at

2022-04-28 23:02:19 UTC

Updated at

2022-04-28 23:02:19 UTC

NP-MRD ID

NP0077894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bisfucotetraphlorethol-A heptadeca-acetate

Description

3-(Acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate 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). Bisfucotetraphlorethol-A heptadeca-acetate is found in Cystophora retroflexa and Cystophora torulosa. Based on a literature review very few articles have been published on 3-(acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201022D          

114120  0  0  0  0            999 V2000
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M  END

     RDKit          3D

178184  0  0  0  0  0  0  0  0999 V2000
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 35132  1  0
 37133  1  0
 41134  1  0
 41135  1  0
 41136  1  0
 43137  1  0
 47138  1  0
 47139  1  0
 47140  1  0
 12122  1  0
 10119  1  0
 10120  1  0
 10121  1  0
  6118  1  0
M  END


  Mrv1652304292201022D          

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111112  1  0  0  0  0
112113  2  0  0  0  0
112114  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C76H64O38/c1-31(77)94-48-18-49(95-32(2)78)20-50(19-48)111-71-63(113-73-65(107-44(14)90)29-59(104-41(11)87)69(75(73)109-46(16)92)67-55(100-37(7)83)21-51(96-33(3)79)22-56(67)101-38(8)84)27-54(99-36(6)82)28-64(71)114-74-66(108-45(15)91)30-60(112-72-61(105-42(12)88)25-53(98-35(5)81)26-62(72)106-43(13)89)70(76(74)110-47(17)93)68-57(102-39(9)85)23-52(97-34(4)80)24-58(68)103-40(10)86/h18-30H,1-17H3

> <INCHI_KEY>
GIDAFUFEYFNUAS-UHFFFAOYSA-N

> <FORMULA>
C76H64O38

> <MOLECULAR_WEIGHT>
1585.31

> <EXACT_MASS>
1584.307557621

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
150.6294560803522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.5922818356666655

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2156196288237164

> <JCHEM_POLAR_SURFACE_AREA>
484.02000000000004

> <JCHEM_REFRACTIVITY>
370.54439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.698  -6.556   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.204  -6.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.680  -8.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.186  -8.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.217  -7.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.741  -6.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.235  -5.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.771  -4.907   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.278  -5.227   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.754  -6.692   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -11.308  -4.083   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.662 -10.125   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.169 -10.445   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.799 -12.064   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.199  -9.301   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.464 -12.782   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.540 -14.322   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.463 -18.788   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.462 -13.398   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.952 -12.153   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.217 -10.742   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.322 -10.676   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       1.043  -9.443   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.462 -12.782   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       1.796 -12.012   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6   78                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   74                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   70                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   35   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   25   53   57                                                  
CONECT   53   52   54   66                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   55   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   53   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   24   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74    3   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78    1   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81  111                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83  107                                                  
CONECT   83   82   84   89                                                  
CONECT   84   83   79   85                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   83   90   94                                                  
CONECT   90   89   91  103                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   99                                                  
CONECT   93   92   94                                                       
CONECT   94   93   89   95                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   92  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100                                                            
CONECT  103   90  104                                                       
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107   82  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111   80  112                                                       
CONECT  112  111  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  240    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-5-[4-(acetyloxy)-2-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-6-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenoxy]phenyl acetic acid	Generator

Chemical Formula

C₇₆H₆₄O₃₈

Average Mass

1585.3100 Da

Monoisotopic Mass

1584.30756 Da

IUPAC Name

4-[3,5-bis(acetyloxy)phenoxy]-3-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,4,6-tris(acetyloxy)phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C(OC3=C(OC(C)=O)C(=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C3=C(OC(C)=O)C=C(OC(C)=O)C=C3OC(C)=O)C=C(OC(C)=O)C=C2OC2=C(OC(C)=O)C=C(OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C76H64O38/c1-31(77)94-48-18-49(95-32(2)78)20-50(19-48)111-71-63(113-73-65(107-44(14)90)29-59(104-41(11)87)69(75(73)109-46(16)92)67-55(100-37(7)83)21-51(96-33(3)79)22-56(67)101-38(8)84)27-54(99-36(6)82)28-64(71)114-74-66(108-45(15)91)30-60(112-72-61(105-42(12)88)25-53(98-35(5)81)26-62(72)106-43(13)89)70(76(74)110-47(17)93)68-57(102-39(9)85)23-52(97-34(4)80)24-58(68)103-40(10)86/h18-30H,1-17H3

InChI Key

GIDAFUFEYFNUAS-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Chromalveolata	KNApSAcK
Cystophora torulosa	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
Biphenyl
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
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	5.18	ALOGPS
logP	4.59	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	484.02 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	370.54 m³·mol⁻¹	ChemAxon
Polarizability	150.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041381

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

101938425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bisfucotetraphlorethol-A heptadeca-acetate (NP0077894)

MOL for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

3D MOL for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

3D SDF for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

3D-SDF for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

PDB for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

3D PDB for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

SMILES for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

INCHI for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

Structure for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)

3D Structure for NP0077894 (Bisfucotetraphlorethol-A heptadeca-acetate)