NP-MRD: Showing NP-Card for 4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate (NP0152275)

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Record Information

Version

2.0

Created at

2022-09-02 08:42:52 UTC

Updated at

2022-09-02 08:42:52 UTC

NP-MRD ID

NP0152275

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate

Description

4-[3,4-Bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl 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''. 4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate is found in Acacia fasciculifera. 4-[3,4-Bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518512D          

 56 61  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 17 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 29 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 47  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
 47 56  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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   -3.7012   -3.2338    5.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7041    0.0196    1.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.8430    0.6061 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.8000   -0.3445   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6697   -0.3187   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 82  1  0
M  END


  Mrv1533004231518512D          

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 35 36  1  0  0  0  0
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 37 38  2  0  0  0  0
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 35 40  1  0  0  0  0
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 27 44  1  0  0  0  0
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 40 47  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
 47 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(C(OC(C)=O)C(OC2=C1)C1=CC=C(OC)C(OC)=C1)C1=CC2=C(OC(C(OC(C)=O)C2OC(C)=O)C2=CC=C(OC)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3

> <INCHI_KEY>
HZKNSRSZXKJPGO-UHFFFAOYSA-N

> <FORMULA>
C42H44O14

> <MOLECULAR_WEIGHT>
772.8

> <EXACT_MASS>
772.273106097

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
80.71579434862443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.0026200769999996

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.983851229004841

> <JCHEM_POLAR_SURFACE_AREA>
152.74

> <JCHEM_REFRACTIVITY>
198.10199999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.370  -2.141   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.299   2.479   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.171   0.909   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15    3                                                       
CONECT   17   13   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   17                                                       
CONECT   27    7   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   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   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   29   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   27   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   40   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   47                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
4-[3,4-Bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₄₄O₁₄

Average Mass

772.8000 Da

Monoisotopic Mass

772.27311 Da

IUPAC Name

4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl acetate

Traditional Name

4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(C(OC(C)=O)C(OC2=C1)C1=CC=C(OC)C(OC)=C1)C1=CC2=C(OC(C(OC(C)=O)C2OC(C)=O)C2=CC=C(OC)C(OC)=C2)C=C1OC

InChI Identifier

InChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3

InChI Key

HZKNSRSZXKJPGO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acacia fasciculifera	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
3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Leucoanthocyanidin-skeleton
Flavan-3-ol
Flavan
Chromane
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Tricarboxylic acid or derivatives
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
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	5.69	ALOGPS
logP	5	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	152.74 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	198.1 m³·mol⁻¹	ChemAxon
Polarizability	80.72 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

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 4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate (NP0152275)

MOL for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D MOL for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D SDF for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D-SDF for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

PDB for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D PDB for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

SMILES for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

INCHI for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

Structure for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D Structure for NP0152275 (4-[3,4-bis(acetyloxy)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl acetate)