NP-MRD: Showing NP-Card for 4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate (NP0204312)

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Record Information

Version

2.0

Created at

2022-09-04 23:57:35 UTC

Updated at

2022-09-04 23:57:35 UTC

NP-MRD ID

NP0204312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate

Description

4-[5,7-Bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-4-oxo-4H-chromen-2-yl]phenyl acetate 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''. Based on a literature review very few articles have been published on 4-[5,7-bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-4-oxo-4H-chromen-2-yl]phenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201572D          

 58 63  0  0  1  0            999 V2000
   -5.4412   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0123   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1544   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -3.6027    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 14 19  1  0  0  0  0
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 26 27  1  0  0  0  0
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M  END

     RDKit          3D

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  1 59  1  0
  1 60  1  0
  1 61  1  0
 58 90  1  0
 57 89  1  0
M  END


  Mrv1652309052201572D          

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   -3.0459   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5828    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1967    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3480   -0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7689   -1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1279   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.9527    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
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 22 24  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  0  0  0  0
 53 54  2  0  0  0  0
 45 54  1  0  0  0  0
 25 55  2  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
  9 56  1  0  0  0  0
  8 57  1  0  0  0  0
 57 58  2  0  0  0  0
  5 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC=C(C=C1)[C@@H]1OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)[C@H]1C1=C2OC(=CC(=O)C2=C(OC(C)=O)C=C1OC(C)=O)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O16/c1-19(43)51-27-11-7-25(8-12-27)31-17-30(49)36-34(55-23(5)47)18-35(56-24(6)48)38(42(36)57-31)39-40(50)37-32(54-22(4)46)15-29(53-21(3)45)16-33(37)58-41(39)26-9-13-28(14-10-26)52-20(2)44/h7-18,39,41H,1-6H3/t39-,41+/m1/s1

> <INCHI_KEY>
UXBJXHJLTZIIEK-CDRXVHRCSA-N

> <FORMULA>
C42H32O16

> <MOLECULAR_WEIGHT>
792.702

> <EXACT_MASS>
792.16903495

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
79.53167097089609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5,7-bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-4-oxo-4H-chromen-2-yl]phenyl acetate

> <JCHEM_LOGP>
3.4102993949999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.47425689092287

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.419134092647574

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814629723467788

> <JCHEM_POLAR_SURFACE_AREA>
210.39999999999998

> <JCHEM_REFRACTIVITY>
197.7241999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[5,7-bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.157  -1.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.823  -2.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.823  -3.645   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.490  -1.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.156  -2.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.822  -1.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.489  -2.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.489  -3.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.155  -4.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.155  -5.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.821  -6.725   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.821  -8.265   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.512  -5.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.846  -6.725   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.846  -8.265   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.180  -9.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.180 -10.575   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.513  -8.265   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.180  -5.955   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.180  -4.415   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.513  -3.645   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.847  -4.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.847  -5.955   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.181  -3.645   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.846  -3.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.846  -2.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.340  -1.785   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.691  -2.929   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.136  -0.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.642  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.673  -1.144   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.179  -0.824   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.686  -1.144   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.655   0.640   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.118   1.465   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.088   2.609   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.564   4.074   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.070   4.394   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.101   3.249   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.546   5.859   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.418   2.289   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.894   0.824   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.401   0.504   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.877  -0.961   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.383  -1.281   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.413  -0.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.920  -0.456   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.396  -1.921   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.902  -2.241   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.932  -1.097   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.457   0.368   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.439  -1.417   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.365  -3.066   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.859  -2.745   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.512  -4.415   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.821  -3.645   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.822  -4.415   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.156  -3.645   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   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   57                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   55                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   55                                                  
CONECT   26   25   27   44                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   29   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   26   45                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54                                                       
CONECT   54   53   45                                                       
CONECT   55   25   13   56                                                  
CONECT   56   55    9                                                       
CONECT   57    8   58                                                       
CONECT   58   57    5                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
4-[5,7-Bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-4-oxo-4H-chromen-2-yl]phenyl acetic acid	Generator

Chemical Formula

C₄₂H₃₂O₁₆

Average Mass

792.7020 Da

Monoisotopic Mass

792.16903 Da

IUPAC Name

4-[5,7-bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-4-oxo-4H-chromen-2-yl]phenyl acetate

Traditional Name

4-[5,7-bis(acetyloxy)-8-[(2R,3S)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC=C(C=C1)[C@@H]1OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)[C@H]1C1=C2OC(=CC(=O)C2=C(OC(C)=O)C=C1OC(C)=O)C1=CC=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C42H32O16/c1-19(43)51-27-11-7-25(8-12-27)31-17-30(49)36-34(55-23(5)47)18-35(56-24(6)48)38(42(36)57-31)39-40(50)37-32(54-22(4)46)15-29(53-21(3)45)16-33(37)58-41(39)26-9-13-28(14-10-26)52-20(2)44/h7-18,39,41H,1-6H3/t39-,41+/m1/s1

InChI Key

UXBJXHJLTZIIEK-CDRXVHRCSA-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 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

Bi- and polyflavonoid skeleton
Hexacarboxylic acid or derivatives
Pyranoisoflavonoid
Flavanone
Flavone
Isoflavanone
Flavan
Isoflavan
Isoflavonoid skeleton
Isoflavonoid
Stilbene
Chromone
Phenol ester
1-benzopyran
Chromane
Benzopyran
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Ketone
Carboxylic acid ester
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.41	ChemAxon
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	210.4 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	197.72 m³·mol⁻¹	ChemAxon
Polarizability	79.53 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

163185663

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate (NP0204312)

MOL for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

3D MOL for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

3D SDF for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

3D-SDF for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

PDB for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

3D PDB for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

SMILES for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

INCHI for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

Structure for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)

3D Structure for NP0204312 (4-[5,7-bis(acetyloxy)-8-[(2r,3s)-5,7-bis(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-4-oxochromen-2-yl]phenyl acetate)