NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate (NP0227772)

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Record Information

Version

2.0

Created at

2022-09-06 07:12:42 UTC

Updated at

2022-09-06 07:12:42 UTC

NP-MRD ID

NP0227772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)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). 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate is found in Bifurcaria bifurcata and Carpophyllum maschalocarpum. 3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)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


  Mrv1533004161521402D          

 86 90  0  0  0  0            999 V2000
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.1250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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  7 12  2  0  0  0  0
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M  END

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
    1.3089   -8.0772    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -6.8899    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -5.7045    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -7.0010   -0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -5.9155   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -5.2484    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -4.1580   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901   -3.4631    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108   -3.8625    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509   -3.2274    1.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -4.8506    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4694    3.9665   -7.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    4.8729   -8.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    2.7895   -7.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    2.8313   -4.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    3.0335   -5.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0283    1.9757   -3.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8799    3.6457    1.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161521402D          

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   -8.5737   -4.1250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
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 35 40  2  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  2  0  0  0  0
 58 59  1  0  0  0  0
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 83 85  1  0  0  0  0
 81 86  2  0  0  0  0
  5 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227772

> <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)=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/C56H48O30/c1-23(57)70-36-14-42(73-26(4)60)51(43(15-36)74-27(5)61)84-38-18-46(77-30(8)64)53(47(19-38)78-31(9)65)86-49-22-48(79-32(10)66)54(81-34(12)68)56(82-35(13)69)55(49)85-39-20-44(75-28(6)62)52(45(21-39)76-29(7)63)83-37-16-40(71-24(2)58)50(80-33(11)67)41(17-37)72-25(3)59/h14-22H,1-13H3

> <INCHI_KEY>
VQJLKJCHFYANTI-UHFFFAOYSA-N

> <FORMULA>
C56H48O30

> <MOLECULAR_WEIGHT>
1200.97

> <EXACT_MASS>
1200.223040146

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
114.48105852298889

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

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
2.8687872143333326

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1965439273594503

> <JCHEM_POLAR_SURFACE_AREA>
378.81999999999994

> <JCHEM_REFRACTIVITY>
275.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-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-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
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HETATM    3  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
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HETATM    7  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.500  -8.609   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.167  -9.379   0.000  0.00  0.00           C+0
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HETATM   29  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
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HETATM   34  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
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HETATM   37  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
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HETATM   40  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+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       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -16.004  -7.700   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   86                                                  
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   81                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   80                                                  
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   75                                                  
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   74                                                  
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   69                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   68                                                  
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   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   63   51                                                       
CONECT   69   49   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   69   42                                                       
CONECT   75   21   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   75   14                                                       
CONECT   81   12   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   81    5                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  180    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-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetic acid	Generator

Chemical Formula

C₅₆H₄₈O₃₀

Average Mass

1200.9700 Da

Monoisotopic Mass

1200.22304 Da

IUPAC Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)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-[3,4,5-tris(acetyloxy)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)=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/C56H48O30/c1-23(57)70-36-14-42(73-26(4)60)51(43(15-36)74-27(5)61)84-38-18-46(77-30(8)64)53(47(19-38)78-31(9)65)86-49-22-48(79-32(10)66)54(81-34(12)68)56(82-35(13)69)55(49)85-39-20-44(75-28(6)62)52(45(21-39)76-29(7)63)83-37-16-40(71-24(2)58)50(80-33(11)67)41(17-37)72-25(3)59/h14-22H,1-13H3

InChI Key

VQJLKJCHFYANTI-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
Bifurcaria bifurcata	LOTUS Database	35616633
Carpophyllum maschalocarpum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Diaryl ether
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	4.92	ALOGPS
logP	2.87	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	378.82 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	275.74 m³·mol⁻¹	ChemAxon
Polarizability	114.48 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

16182807

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate (NP0227772)

MOL for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D MOL for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D SDF for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D-SDF for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

PDB for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D PDB for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

SMILES for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

INCHI for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

Structure for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D Structure for NP0227772 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)