NP-MRD: Showing NP-Card for 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate (NP0325775)

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Record Information

Version

2.0

Created at

2022-09-12 06:47:11 UTC

Updated at

2022-09-12 06:47:11 UTC

NP-MRD ID

NP0325775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate

Description

5,7-Bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate is found in Stryphnodendron adstringens. 5,7-Bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251507512D          

 97103  0  0  0  0            999 V2000
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M  END


  Mrv1533004251507512D          

 97103  0  0  0  0            999 V2000
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    4.2672   -4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -5.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2251   -6.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4603   -4.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0325775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C1C1=C(OC(C)=O)C=C(OC(C)=O)C2=C1OC(C(C2)OC(=O)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(92-36(12)77)51(18-40)88-32(8)73)64(94-38(14)79)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(96-65(80)41-19-52(89-33(9)74)63(93-37(13)78)53(20-41)90-34(10)75)58(97-60(43)56)39-15-48(85-29(5)70)61(91-35(11)76)49(16-39)86-30(6)71/h15-22,24,54,57-59,64H,23H2,1-14H3

> <INCHI_KEY>
XIROHVIWMDGOFO-UHFFFAOYSA-N

> <FORMULA>
C65H58O32

> <MOLECULAR_WEIGHT>
1351.147

> <EXACT_MASS>
1350.291119708

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
131.2140649223249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.3750855123333316

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.62378719092565

> <JCHEM_POLAR_SURFACE_AREA>
412.96

> <JCHEM_REFRACTIVITY>
314.35549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.666  -5.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.538  -4.415   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.779  -2.683   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.031  -4.095   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.477  -6.704   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.446  -7.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.940  -7.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.910  -8.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.597  -8.352   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.627  -9.497   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.151 -10.961   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.355 -11.282   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.182 -12.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.073  -6.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.042  -5.743   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.518  -4.279   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.024  -3.959   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.500  -2.494   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.055  -5.103   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.464  -6.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.495  -4.919   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.971  -3.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.637  -2.684   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.303  -3.454   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.030  -2.684   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.364  -3.454   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.030  -1.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.637  -1.144   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.971  -0.374   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.971   1.166   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.637   1.936   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.637   3.476   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.303   1.166   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.304  -1.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.638  -0.374   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.972  -1.144   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.305  -0.374   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.305   1.166   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.972   1.936   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.639   1.936   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.639   3.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.973   4.246   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.973   5.786   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.639   6.556   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.305   5.786   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.639   8.096   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.306   3.476   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.640   4.246   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.640   5.786   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.306   6.556   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.974   6.556   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.306   1.936   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.640   1.166   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.974   1.936   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.974   3.476   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      16.307   1.166   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.973   1.166   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.972  -2.684   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.638  -3.454   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.304  -2.684   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.305  -3.454   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.639  -2.684   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.973  -3.454   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.306  -2.684   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.306  -1.144   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.973  -0.374   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      13.640  -0.374   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.984  -4.777   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      12.306  -5.764   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      13.640  -4.994   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.640  -3.454   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      14.974  -5.764   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.639  -5.764   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       9.639  -7.304   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      11.190  -8.086   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      12.306  -7.304   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      10.973  -9.614   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.305  -4.994   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       5.983  -7.024   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       7.014  -5.880   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.520  -6.200   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       9.551  -5.055   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       9.075  -3.591   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       7.568  -3.271   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      10.105  -2.446   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.996  -7.664   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      10.502  -7.985   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      11.533  -6.840   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      13.039  -7.160   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      11.057  -5.376   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       7.966  -8.809   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       8.441 -10.274   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       7.411 -11.418   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       7.887 -12.883   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       5.905 -11.098   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       6.459  -8.489   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   22                                                  
CONECT    6    5    7   80                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16    8   22                                                  
CONECT   22   21    5   23                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   61                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   59                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   58                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   41                                                       
CONECT   59   37   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60   23   35                                                  
CONECT   62   59   63   79                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   69   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   74   62                                                       
CONECT   80    6   81   97                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   82   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   87   93   97                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   92   80                                                       
MASTER        0    0    0    0    0    0    0    0   97    0  206    0
END

View in JSmol

Synonyms

Value	Source
5,7-Bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoic acid	Generator

Chemical Formula

C₆₅H₅₈O₃₂

Average Mass

1351.1470 Da

Monoisotopic Mass

1350.29112 Da

IUPAC Name

5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C1C1=C(OC(C)=O)C=C(OC(C)=O)C2=C1OC(C(C2)OC(=O)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(92-36(12)77)51(18-40)88-32(8)73)64(94-38(14)79)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(96-65(80)41-19-52(89-33(9)74)63(93-37(13)78)53(20-41)90-34(10)75)58(97-60(43)56)39-15-48(85-29(5)70)61(91-35(11)76)49(16-39)86-30(6)71/h15-22,24,54,57-59,64H,23H2,1-14H3

InChI Key

XIROHVIWMDGOFO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stryphnodendron adstringens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin gallate
Hydrolyzable tannin
Epigallocatechin
Catechin
Flavan-3-ol
Tannin
Flavan
Gallic acid or derivatives
1-benzopyran
Benzoate ester
Chromane
Benzopyran
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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	4.49	ALOGPS
logP	3.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	412.96 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	314.36 m³·mol⁻¹	ChemAxon
Polarizability	131.21 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate (NP0325775)

MOL for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D MOL for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D SDF for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D-SDF for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

PDB for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D PDB for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

SMILES for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

INCHI for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

Structure for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)

3D Structure for NP0325775 (5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate)