NP-MRD: Showing NP-Card for 3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate (NP0187914)

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Record Information

Version

1.0

Created at

2022-09-04 04:09:30 UTC

Updated at

2022-09-04 04:09:30 UTC

NP-MRD ID

NP0187914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate

Description

3-(Acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthrene]-9'-yl]oxy}phenyl acetate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3-(Acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthrene]-9'-yl]oxy}phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005021511482D          

 90 97  0  0  0  0            999 V2000
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M  END

     RDKit          3D

136143  0  0  0  0  0  0  0  0999 V2000
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
 15 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  2  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 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
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 70 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 76 81  2  0  0  0  0
 68 81  1  0  0  0  0
 66 82  2  0  0  0  0
 54 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 52 84  1  0  0  0  0
 84 85  2  0  0  0  0
 45 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 87 89  1  0  0  0  0
 13 90  2  0  0  0  0
  5 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C3OC4=C(OC(C)=O)C(=C(OC(C)=O)C=C4OC3=C(OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C3=C2OC2=C(O3)C(OC3=CC(OC(C)=O)=CC(OC(C)=O)=C3)=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H46O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-44(80-30(8)68)21-46(82-32(10)70)55-59(53)90-52-48(87-55)20-42(78-28(6)66)49(57(52)84-34(12)72)50-41(77-27(5)65)19-43(79-29(7)67)51-58(50)88-56-47(83-33(11)71)22-45(81-31(9)69)54(60(56)89-51)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-22H,1-12H3

> <INCHI_KEY>
WLCKWGSGCGVCFN-UHFFFAOYSA-N

> <FORMULA>
C60H46O30

> <MOLECULAR_WEIGHT>
1246.998

> <EXACT_MASS>
1246.207390081

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
119.89525464442484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-6-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
3.9628343359999993

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0665586992110594

> <JCHEM_POLAR_SURFACE_AREA>
370.98

> <JCHEM_REFRACTIVITY>
290.1118

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-6-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAY-15         0                                  
HETATM    1  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.707   0.637   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -8.002  -3.080   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   90                                                  
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   90                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
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   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   15   27                                                  
CONECT   33   30   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   29   45                                                  
CONECT   45   44   46   85                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   84                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   82                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   61   67   82                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   81                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   70   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   76   68                                                       
CONECT   82   66   54   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   52   85                                                  
CONECT   85   84   45   86                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   90    0  194    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthrene]-9'-yl]oxy}phenyl acetic acid	Generator

Chemical Formula

C₆₀H₄₆O₃₀

Average Mass

1246.9980 Da

Monoisotopic Mass

1246.20739 Da

IUPAC Name

3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-6-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate

Traditional Name

3-(acetyloxy)-5-{[2,4,7,9-tetrakis(acetyloxy)-6-[1,3,6,8-tetrakis(acetyloxy)-9-[3,5-bis(acetyloxy)phenoxy]oxanthren-2-yl]oxanthren-1-yl]oxy}phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C3OC4=C(OC(C)=O)C(=C(OC(C)=O)C=C4OC3=C(OC(C)=O)C=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C3=C2OC2=C(O3)C(OC3=CC(OC(C)=O)=CC(OC(C)=O)=C3)=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C60H46O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-44(80-30(8)68)21-46(82-32(10)70)55-59(53)90-52-48(87-55)20-42(78-28(6)66)49(57(52)84-34(12)72)50-41(77-27(5)65)19-43(79-29(7)67)51-58(50)88-56-47(83-33(11)71)22-45(81-31(9)69)54(60(56)89-51)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-22H,1-12H3

InChI Key

WLCKWGSGCGVCFN-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzo-p-dioxin
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	5.01	ALOGPS
logP	3.96	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	370.98 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	290.11 m³·mol⁻¹	ChemAxon
Polarizability	119.9 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate (NP0187914)

MOL for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

3D MOL for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

3D SDF for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

3D-SDF for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

PDB for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

3D PDB for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

SMILES for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

INCHI for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

Structure for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)

3D Structure for NP0187914 (3-(acetyloxy)-5-{[1',2,3',4,6',7,8',9-octakis(acetyloxy)-6-[3,5-bis(acetyloxy)phenoxy]-[1,2'-bioxanthren]-9'-yl]oxy}phenyl acetate)