NP-MRD: Showing NP-Card for Deshydroxyhexafuhalol D pentadecaacetate (NP0082561)

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Record Information

Version

2.0

Created at

2022-04-29 03:37:18 UTC

Updated at

2022-04-29 03:37:18 UTC

NP-MRD ID

NP0082561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deshydroxyhexafuhalol D pentadecaacetate

Description

3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]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). Deshydroxyhexafuhalol D pentadecaacetate is found in Carpophyllum angustifolium and Sargassum spinuligerum. 3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508182D          

101106  0  0  0  0            999 V2000
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M  END

     RDKit          3D

157162  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241508182D          

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M  END
> <DATABASE_ID>
NP0082561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=CC(OC(C)=O)=CC(OC(C)=O)=C4OC4=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C66H56O35/c1-27(67)82-42-16-49(86-31(5)71)60(50(17-42)87-32(6)72)97-45-22-52(89-34(8)74)63(53(23-45)90-35(9)75)101-58-26-57(93-38(12)78)64(95-40(14)80)66(96-41(15)81)65(58)99-46-24-54(91-36(10)76)62(55(25-46)92-37(11)77)100-56-19-43(83-28(2)68)18-51(88-33(7)73)61(56)98-44-20-47(84-29(3)69)59(94-39(13)79)48(21-44)85-30(4)70/h16-26H,1-15H3

> <INCHI_KEY>
QHFDCOMMHNBRBT-UHFFFAOYSA-N

> <FORMULA>
C66H56O35

> <MOLECULAR_WEIGHT>
1409.139

> <EXACT_MASS>
1408.260213503

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
134.40151758738241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
3.5835963459999998

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1071160917118976

> <JCHEM_POLAR_SURFACE_AREA>
440.65

> <JCHEM_REFRACTIVITY>
324.248

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

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

> <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  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.036 -23.269   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.832 -23.239   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -33.110   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.631 -32.171   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.905 -31.094   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001 -34.650   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667 -36.960   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.668 -33.110   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.037 -34.819   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335 -35.420   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.371 -35.589   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003 -30.030   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.003 -33.110   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.004 -32.340   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      17.338 -33.110   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.672 -30.800   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.670 -34.650   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      16.004 -35.420   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.338 -34.650   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.672 -35.420   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      20.005 -34.650   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      22.673 -34.650   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      21.339 -36.960   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.672 -36.960   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      20.005 -37.730   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      20.005 -39.270   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      21.339 -40.040   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      18.672 -40.040   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      17.338 -37.730   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      17.338 -39.270   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      16.004 -40.040   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      16.004 -41.580   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      14.670 -39.270   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.004 -36.960   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.336 -33.110   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       9.336 -34.650   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       8.002 -35.420   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       8.002 -36.960   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       6.668 -34.650   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      -0.000 -30.800   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      -0.000 -32.340   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -5.335 -21.560   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6  101                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   96                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   95                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   90                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   23   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   89                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   84                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   64                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   51   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   83                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   68   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   73   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   78   66                                                       
CONECT   84   49   85   89                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   84   42                                                       
CONECT   90   21   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   90   14                                                       
CONECT   96   12   97  101                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   96    5                                                       
MASTER        0    0    0    0    0    0    0    0  101    0  212    0
END

View in JSmol

Synonyms

Value	Source
3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetic acid	Generator
Deshydroxyhexafuhalol D pentadecaacetic acid	Generator

Chemical Formula

C₆₆H₅₆O₃₅

Average Mass

1409.1390 Da

Monoisotopic Mass

1408.26021 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=CC(OC(C)=O)=CC(OC(C)=O)=C4OC4=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C66H56O35/c1-27(67)82-42-16-49(86-31(5)71)60(50(17-42)87-32(6)72)97-45-22-52(89-34(8)74)63(53(23-45)90-35(9)75)101-58-26-57(93-38(12)78)64(95-40(14)80)66(96-41(15)81)65(58)99-46-24-54(91-36(10)76)62(55(25-46)92-37(11)77)100-56-19-43(83-28(2)68)18-51(88-33(7)73)61(56)98-44-20-47(84-29(3)69)59(94-39(13)79)48(21-44)85-30(4)70/h16-26H,1-15H3

InChI Key

QHFDCOMMHNBRBT-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	5.13	ALOGPS
logP	3.58	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	440.65 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	324.25 m³·mol⁻¹	ChemAxon
Polarizability	134.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21773555

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Deshydroxyhexafuhalol D pentadecaacetate (NP0082561)

MOL for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

3D MOL for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

3D SDF for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

3D-SDF for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

PDB for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

3D PDB for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

SMILES for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

INCHI for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

Structure for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)

3D Structure for NP0082561 (Deshydroxyhexafuhalol D pentadecaacetate)