NP-MRD: Showing NP-Card for 5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate (NP0256403)

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Record Information

Version

2.0

Created at

2022-09-07 21:13:05 UTC

Updated at

2022-09-07 21:13:05 UTC

NP-MRD ID

NP0256403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate

Description

2,7,16,18-Tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-5-yl 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). 2,7,16,18-Tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521092D          

 56 61  0  0  0  0            999 V2000
    3.7892   -7.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -7.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -6.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -6.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4327   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -4.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -4.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -5.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7279   -4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -4.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  9 10  2  0  0  0  0
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M  END

     RDKit          3D

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 53 82  1  0
 53 83  1  0
 56 84  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  6 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 12 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 21 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 46 78  1  0
 46 79  1  0
 46 80  1  0
 42 77  1  0
M  END


  Mrv1533004231521092D          

 56 61  0  0  0  0            999 V2000
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    6.4330   -1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8470   -1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532   -1.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591   -3.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835   -2.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0754   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104   -3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861   -3.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024   -3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0430   -4.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8673   -4.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454   -2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035   -3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -4.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   -3.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748   -4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -2.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -5.3422    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 33 46  2  0  0  0  0
 46 47  1  0  0  0  0
 31 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 48 53  2  0  0  0  0
 29 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 15 55  1  0  0  0  0
 27 55  2  0  0  0  0
 13 56  2  0  0  0  0
  5 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC2=C(C3=C(O2)C=C2OC4=C(OC2=C3OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=C(OC(C)=O)C=C4OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H28O18/c1-15(39)46-22-8-23(47-16(2)40)10-24(9-22)53-35-29(50-19(5)43)14-30(51-20(6)44)36-38(35)56-34-31(55-36)13-28-33(37(34)52-21(7)45)32-26(49-18(4)42)11-25(48-17(3)41)12-27(32)54-28/h8-14H,1-7H3

> <INCHI_KEY>
UIQMEAAUZDWAEZ-UHFFFAOYSA-N

> <FORMULA>
C38H28O18

> <MOLECULAR_WEIGHT>
772.624

> <EXACT_MASS>
772.127564062

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
75.98276400398407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
2.929689650333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773894565783117

> <JCHEM_POLAR_SURFACE_AREA>
224.92999999999995

> <JCHEM_REFRACTIVITY>
181.81800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.073 -14.928   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.851 -13.404   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.421 -12.834   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.060 -12.450   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.838 -10.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.408 -10.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.186  -8.832   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.755  -8.263   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.546  -9.217   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.768 -10.741   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.116  -8.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.395  -7.878   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.825  -8.448   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.034  -7.494   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.812  -5.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.382  -5.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.173  -6.354   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.742  -5.784   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.533  -6.739   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.520  -4.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.160  -3.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.369  -2.922   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.147  -1.398   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.716  -0.828   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.507  -1.783   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.494   0.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.799  -3.492   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.008  -2.538   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.439  -3.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.648  -2.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.078  -2.724   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.459  -2.042   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.534  -3.144   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.073  -3.083   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.896  -4.385   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.435  -4.324   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.257  -5.625   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.796  -5.564   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.541  -6.989   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.179  -5.748   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.641  -5.809   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.924  -7.173   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.747  -8.475   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.286  -8.413   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.031  -9.838   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.818  -4.507   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.300  -4.248   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.091  -5.202   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.313  -6.726   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.104  -7.680   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.674  -7.110   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.326  -9.204   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.661  -4.632   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.452  -5.586   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.021  -5.016   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.047  -9.972   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   56                                                  
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                                                       
CONECT   13   12   14   56                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   55                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   55                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   53                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   33   47                                                  
CONECT   47   46   31   48                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   29   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   15   27                                                  
CONECT   56   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
2,7,16,18-Tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0,.0,.0,]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-5-yl acetic acid	Generator
2,7,16,18-Tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-5-yl acetic acid	Generator

Chemical Formula

C₃₈H₂₈O₁₈

Average Mass

772.6240 Da

Monoisotopic Mass

772.12756 Da

IUPAC Name

5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate

Traditional Name

5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC2=C(C3=C(O2)C=C2OC4=C(OC2=C3OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=C(OC(C)=O)C=C4OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C38H28O18/c1-15(39)46-22-8-23(47-16(2)40)10-24(9-22)53-35-29(50-19(5)43)14-30(51-20(6)44)36-38(35)56-34-31(55-36)13-28-33(37(34)52-21(7)45)32-26(49-18(4)42)11-25(48-17(3)41)12-27(32)54-28/h8-14H,1-7H3

InChI Key

UIQMEAAUZDWAEZ-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

Not Available

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
Dibenzo-p-dioxin
Dibenzofuran
Diaryl ether
Phenol ester
Benzofuran
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.78	ALOGPS
logP	2.93	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	224.93 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	181.82 m³·mol⁻¹	ChemAxon
Polarizability	75.98 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

23426722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate (NP0256403)

MOL for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

3D MOL for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

3D SDF for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

3D-SDF for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

PDB for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

3D PDB for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

SMILES for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

INCHI for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

Structure for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)

3D Structure for NP0256403 (5,7,16,18-tetrakis(acetyloxy)-19-[3,5-bis(acetyloxy)phenoxy]-10,14,21-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-2-yl acetate)