NP-MRD: Showing NP-Card for Pseudoheptafuhalol C octadecaacetate (NP0082614)

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Record Information

Version

2.0

Created at

2022-04-29 03:41:25 UTC

Updated at

2022-04-29 03:41:25 UTC

NP-MRD ID

NP0082614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudoheptafuhalol C octadecaacetate

Description

Pseudoheptafuhalol C octadecaacetate 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). Pseudoheptafuhalol C octadecaacetate is found in Carpophyllum angustifolium and Sargassum spinuligerum. Based on a literature review very few articles have been published on Pseudoheptafuhalol C octadecaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205412D          

120126  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

186192  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292205412D          

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118120  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=C(OC4=CC(OC5=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C5OC5=CC(OC(C)=O)=C(OC6=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C6)C(OC(C)=O)=C5)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C78H66O42/c1-31(79)97-49-19-57(101-35(5)83)70(58(20-49)102-36(6)84)116-51-23-61(105-39(9)87)72(62(24-51)106-40(10)88)120-67-30-65(108-42(12)90)74(112-46(16)94)78(114-48(18)96)76(67)118-53-25-56(100-34(4)82)69(110-44(14)92)63(28-53)119-66-29-64(107-41(11)89)73(111-45(15)93)77(113-47(17)95)75(66)117-52-26-59(103-37(7)85)71(60(27-52)104-38(8)86)115-50-21-54(98-32(2)80)68(109-43(13)91)55(22-50)99-33(3)81/h19-30H,1-18H3

> <INCHI_KEY>
JMVZMMCVDUIADP-UHFFFAOYSA-N

> <FORMULA>
C78H66O42

> <MOLECULAR_WEIGHT>
1675.344

> <EXACT_MASS>
1674.302866165

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
157.88833206838711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,3-bis(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]-2-[3,4,5-tris(acetyloxy)phenoxy]phenyl acetate

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
3.9056664519999966

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0213217638593046

> <JCHEM_POLAR_SURFACE_AREA>
528.7800000000001

> <JCHEM_REFRACTIVITY>
383.88599999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,3-bis(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]-2-[3,4,5-tris(acetyloxy)phenoxy]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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.173  -5.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.203  -6.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.709  -5.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.185  -4.429   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.155  -3.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.649  -3.605   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.382  -2.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.094  -0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.600  -0.676   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.631  -1.820   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.137  -1.500   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.613  -0.036   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.998  -3.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.076   0.789   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.046   1.933   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.461   1.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.936   0.148   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.491   2.757   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.015   4.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.046   5.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.570   6.831   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.063   7.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.967   6.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.491   4.542   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.522   3.398   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.859   3.087   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.504   5.183   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.889   1.942   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.473   6.327   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.949   7.792   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.919   8.936   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.456   8.112   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.412   8.616   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.787   9.129   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.142  11.225   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.293   8.809   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.552   5.046   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.582   6.191   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.107   7.655   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.137   8.800   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.643   8.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.119   7.015   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.089   5.871   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.565   4.406   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.702   4.255   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.932   5.861   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.547   2.621   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.674   9.624   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.180   9.304   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.211  10.448   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.717  10.128   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.193   8.664   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.162   7.519   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.656   7.839   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.626   6.695   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.101   5.230   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.608   4.910   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.071   4.086   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      13.699   8.343   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.730   9.488   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      14.254  10.952   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      16.236   9.168   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       9.735  11.913   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.765  13.057   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.272  12.737   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      10.289  14.522   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.600   7.976   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       2.124   9.440   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       0.618   9.760   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       3.155  10.585   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -3.583   1.109   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -4.058   2.574   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -5.565   2.894   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -3.028   3.718   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -4.692  -4.109   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -5.168  -2.645   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -6.674  -2.324   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -5.007  -1.113   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -3.740  -7.039   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -5.246  -6.718   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -6.277  -7.863   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -5.722  -5.254   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -0.727  -7.679   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      -1.758  -8.823   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -3.264  -8.503   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -1.282 -10.288   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0       1.260   0.626   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0       1.762   1.246   0.000  0.00  0.00           C+0
CONECT    1    2    6  117                                                  
CONECT    2    1    3   98                                                  
CONECT    3    2    4   94                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   90                                                  
CONECT   10    9   11   86                                                  
CONECT   11   10   12   82                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   78                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   15                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   27   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   74                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   48   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   70                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   59   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   57   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   46   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   21   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   11   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   10   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90    9   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94    3   95                                                       
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98    2   99                                                       
CONECT   99   98  100  104                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102  113                                                  
CONECT  102  101  103  109                                                  
CONECT  103  102  104  105                                                  
CONECT  104  103   99                                                       
CONECT  105  103  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  102  110                                                       
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110                                                            
CONECT  113  101  114                                                       
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117    1  118                                                       
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  252    0
END

View in JSmol

Synonyms

Value	Source
Pseudoheptafuhalol C octadecaacetic acid	Generator

Chemical Formula

C₇₈H₆₆O₄₂

Average Mass

1675.3440 Da

Monoisotopic Mass

1674.30287 Da

IUPAC Name

3-(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,3-bis(acetyloxy)-5-[2,3,4-tris(acetyloxy)-6-[2,6-bis(acetyloxy)-4-[2,4,6-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]-2-[3,4,5-tris(acetyloxy)phenoxy]phenyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=C(OC4=CC(OC5=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C5OC5=CC(OC(C)=O)=C(OC6=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C6)C(OC(C)=O)=C5)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C78H66O42/c1-31(79)97-49-19-57(101-35(5)83)70(58(20-49)102-36(6)84)116-51-23-61(105-39(9)87)72(62(24-51)106-40(10)88)120-67-30-65(108-42(12)90)74(112-46(16)94)78(114-48(18)96)76(67)118-53-25-56(100-34(4)82)69(110-44(14)92)63(28-53)119-66-29-64(107-41(11)89)73(111-45(15)93)77(113-47(17)95)75(66)117-52-26-59(103-37(7)85)71(60(27-52)104-38(8)86)115-50-21-54(98-32(2)80)68(109-43(13)91)55(22-50)99-33(3)81/h19-30H,1-18H3

InChI Key

JMVZMMCVDUIADP-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
Carpophyllum angustifolium	Chromalveolata	KNApSAcK
Sargassum spinuligerum	Chromalveolata	KNApSAcK

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
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen 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	5.19	ALOGPS
logP	3.91	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	528.78 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	383.89 m³·mol⁻¹	ChemAxon
Polarizability	157.89 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

C00049511

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

101938044

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pseudoheptafuhalol C octadecaacetate (NP0082614)

MOL for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

3D MOL for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

3D SDF for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

3D-SDF for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

PDB for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

3D PDB for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

SMILES for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

INCHI for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

Structure for NP0082614 (Pseudoheptafuhalol C octadecaacetate)

3D Structure for NP0082614 (Pseudoheptafuhalol C octadecaacetate)