NP-MRD: Showing NP-Card for 4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate (NP0295557)

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Record Information

Version

2.0

Created at

2022-09-10 04:35:58 UTC

Updated at

2022-09-10 04:35:59 UTC

NP-MRD ID

NP0295557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate

Description

4-[3-(Acetyloxy)-4-{[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-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-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate is found in Senegalia caffra. 4-[3-(Acetyloxy)-4-{[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-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


  Mrv1533004241515272D          

 79 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

141149  0  0  0  0  0  0  0  0999 V2000
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  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  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 23 40  1  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
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 49 58  1  0  0  0  0
 47 59  1  0  0  0  0
 59 60  2  0  0  0  0
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 61 62  2  0  0  0  0
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 68 69  1  0  0  0  0
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 67 74  1  0  0  0  0
 21 75  1  0  0  0  0
  9 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC2=C(OC)C(OC)=CC=C2C(OC2C(OC(C)=O)C(OC3=C(OC)C(OC)=C(C=C23)C2C(OC(C)=O)C(OC3=C(OC)C(OC)=CC=C23)C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H62O19/c1-30(61)73-57-45(39-25-27-43(67-7)55(70-10)50(39)76-46(57)33-13-19-36(64-4)20-14-33)41-29-42-53(58(72-12)49(41)69-9)78-48(35-17-23-38(66-6)24-18-35)60(75-32(3)63)54(42)79-52-40-26-28-44(68-8)56(71-11)51(40)77-47(59(52)74-31(2)62)34-15-21-37(65-5)22-16-34/h13-29,45-48,52,54,57,59-60H,1-12H3

> <INCHI_KEY>
FADPIGUNVZSWTK-UHFFFAOYSA-N

> <FORMULA>
C60H62O19

> <MOLECULAR_WEIGHT>
1087.137

> <EXACT_MASS>
1086.388529776

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
113.59119671757824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <ALOGPS_LOGP>
6.72

> <JCHEM_LOGP>
7.781682007333334

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8340299231485777

> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996

> <JCHEM_REFRACTIVITY>
281.2650999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
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HETATM    2  O   UNK     0      -2.243 -15.897   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.525 -14.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.977 -13.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.259 -12.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.088 -11.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.847 -11.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.355 -13.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.370  -9.841   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.836  -7.069   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.165 -10.641   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.498  -9.871   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.239  -1.064   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.631 -12.489   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   75                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   75                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   67                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   23   31                                                  
CONECT   41   38   42   58                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   59                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
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   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   41   49                                                  
CONECT   59   47   60   66                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   66                                                       
CONECT   66   65   59                                                       
CONECT   67   29   68   74                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   70   74                                                       
CONECT   74   73   67                                                       
CONECT   75   21    9   76                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END

View in JSmol

Synonyms

Value	Source
4-[3-(Acetyloxy)-4-{[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetic acid	Generator

Chemical Formula

C₆₀H₆₂O₁₉

Average Mass

1087.1370 Da

Monoisotopic Mass

1086.38853 Da

IUPAC Name

4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1OC2=C(OC)C(OC)=CC=C2C(OC2C(OC(C)=O)C(OC3=C(OC)C(OC)=C(C=C23)C2C(OC(C)=O)C(OC3=C(OC)C(OC)=CC=C23)C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C60H62O19/c1-30(61)73-57-45(39-25-27-43(67-7)55(70-10)50(39)76-46(57)33-13-19-36(64-4)20-14-33)41-29-42-53(58(72-12)49(41)69-9)78-48(35-17-23-38(66-6)24-18-35)60(75-32(3)63)54(42)79-52-40-26-28-44(68-8)56(71-11)51(40)77-47(59(52)74-31(2)62)34-15-21-37(65-5)22-16-34/h13-29,45-48,52,54,57,59-60H,1-12H3

InChI Key

FADPIGUNVZSWTK-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 caffra	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
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Leucoanthocyanidin-skeleton
Flavan-3-ol
Flavan
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Phenol ether
Methoxybenzene
Anisole
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	6.72	ALOGPS
logP	7.78	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	198.89 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	281.27 m³·mol⁻¹	ChemAxon
Polarizability	113.59 Å³	ChemAxon
Number of Rings	9	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-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate (NP0295557)

MOL for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D MOL for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D SDF for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D-SDF for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

PDB for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D PDB for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

SMILES for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

INCHI for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

Structure for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)

3D Structure for NP0295557 (4-{[3-(acetyloxy)-6-[3-(acetyloxy)-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl acetate)