NP-MRD: Showing NP-Card for (2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate (NP0319233)

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Record Information

Version

2.0

Created at

2022-09-11 20:09:56 UTC

Updated at

2022-09-11 20:09:57 UTC

NP-MRD ID

NP0319233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate

Description

(2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate is found in Maackia amurensis. Based on a literature review very few articles have been published on (2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112222092D          

 57 61  0  0  1  0            999 V2000
   -0.6880    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 12 65  1  0
M  END


  Mrv1652309112222092D          

 57 61  0  0  1  0            999 V2000
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    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0668    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  2  0  0  0  0
 19 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  2  0  0  0  0
 43 56  1  0  0  0  0
 13 57  2  0  0  0  0
  5 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(\C=C\C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)=C2[C@H]([C@@H](OC2=C1)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H36O15/c1-21(43)50-32-16-31(17-33(19-32)51-22(2)44)41-40-29(10-8-28-9-12-35(53-24(4)46)37(14-28)55-26(6)48)15-34(52-23(3)45)20-39(40)57-42(41)30-11-13-36(54-25(5)47)38(18-30)56-27(7)49/h8-20,41-42H,1-7H3/b10-8+/t41-,42+/m1/s1

> <INCHI_KEY>
SEFYQTJGRIJYRX-RKMBBPMBSA-N

> <FORMULA>
C42H36O15

> <MOLECULAR_WEIGHT>
780.735

> <EXACT_MASS>
780.205420459

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
80.34753644663756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate

> <JCHEM_LOGP>
4.729147898666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890090028955119

> <JCHEM_POLAR_SURFACE_AREA>
193.32999999999998

> <JCHEM_REFRACTIVITY>
198.06179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.284   6.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.821   5.297   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.839   3.513   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.235   5.161   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.789   7.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.253   6.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258   7.167   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.258   8.707   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.924   9.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   8.707   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.924  11.017   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.925   7.167   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.925   8.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.591   9.477   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.259   9.477   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.630  -5.304   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.400  -6.638   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.090  -5.304   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.143   1.728   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   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   57                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   19                                                       
CONECT   33   16   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   15   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   14   43                                                  
CONECT   43   42   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   43                                                       
CONECT   57   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2-[3,4-Bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetic acid	Generator

Chemical Formula

C₄₂H₃₆O₁₅

Average Mass

780.7350 Da

Monoisotopic Mass

780.20542 Da

IUPAC Name

(2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate

Traditional Name

(2R,3R)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(\C=C\C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)=C2[C@H]([C@@H](OC2=C1)C1=CC=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C42H36O15/c1-21(43)50-32-16-31(17-33(19-32)51-22(2)44)41-40-29(10-8-28-9-12-35(53-24(4)46)37(14-28)55-26(6)48)15-34(52-23(3)45)20-39(40)57-42(41)30-11-13-36(54-25(5)47)38(18-30)56-27(7)49/h8-20,41-42H,1-7H3/b10-8+/t41-,42+/m1/s1

InChI Key

SEFYQTJGRIJYRX-RKMBBPMBSA-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
Maackia amurensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
1-phenylcoumaran
Stilbene
Phenol ester
Coumaran
Phenoxy compound
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	4.73	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	193.33 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	198.06 m³·mol⁻¹	ChemAxon
Polarizability	80.35 Å³	ChemAxon
Number of Rings	5	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

163193716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate (NP0319233)

MOL for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

3D MOL for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

3D SDF for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

3D-SDF for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

PDB for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

3D PDB for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

SMILES for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

INCHI for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

Structure for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)

3D Structure for NP0319233 ((2r,3r)-2-[3,4-bis(acetyloxy)phenyl]-3-[3,5-bis(acetyloxy)phenyl]-4-[(1e)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]-2,3-dihydro-1-benzofuran-6-yl acetate)