NP-MRD: Showing NP-Card for 4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate (NP0261362)

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Record Information

Version

2.0

Created at

2022-09-08 03:47:11 UTC

Updated at

2022-09-08 03:47:11 UTC

NP-MRD ID

NP0261362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate

Description

2-(3-Methoxy-4-acetoxyphenyl)-3-methyl-7-methoxybenzofuran-5-carbaldehyde belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate is found in Pinus taeda. Based on a literature review very few articles have been published on 2-(3-Methoxy-4-acetoxyphenyl)-3-methyl-7-methoxybenzofuran-5-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205472D          

 26 28  0  0  0  0            999 V2000
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   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
   -0.5837    0.0165    0.0000 C   0  0  0  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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   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
   -1.4087   -1.4124    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  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 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
 24 26  2  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.9765   -2.4973   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.1129   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.1770   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.6200   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.2926   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.0386   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.8803   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.3552   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    0.9203    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    2.2810   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    3.0397    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    0.0417    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -1.3184    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -2.1900    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068   -1.6924    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.8380    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -1.0050   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -1.2610   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -2.6162   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.6510   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    2.0824   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    1.1609   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    1.5130   -0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    1.7054    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206    2.0852    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959    1.5425    1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -3.0369   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -2.9042   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.7310    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.6810   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    3.3973    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    3.9292   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    2.4784   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.4691    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -3.2598    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -2.9027    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -3.3810    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070   -2.9281   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -2.7829    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    2.3980   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    3.1184   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770    1.1985    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4515    2.7339    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    2.7006   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  1  0
  6 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 13  1  0
 13 14  1  0
 14 15  2  0
 13 12  2  0
  6  5  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
 12  9  1  0
  4  5  1  0
 17  8  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 16 36  1  0
 14 35  1  0
 12 34  1  0
 20 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
M  END


  Mrv1652309082205472D          

 26 28  0  0  0  0            999 V2000
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   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
   -0.5837    0.0165    0.0000 C   0  0  0  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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   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
   -1.4087   -1.4124    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  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 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
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0261362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=C(C)C2=CC(C=O)=C1)C1=CC=C(OC(C)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-11-15-7-13(10-21)8-18(24-4)20(15)26-19(11)14-5-6-16(25-12(2)22)17(9-14)23-3/h5-10H,1-4H3

> <INCHI_KEY>
AEJKWMJVHWOYBU-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.358

> <EXACT_MASS>
354.1103383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58197841206936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate

> <JCHEM_LOGP>
3.2174378793333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8712783633451298

> <JCHEM_POLAR_SURFACE_AREA>
74.97

> <JCHEM_REFRACTIVITY>
95.5968

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.400   1.365   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17    6   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₆

Average Mass

354.3580 Da

Monoisotopic Mass

354.11034 Da

IUPAC Name

4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate

Traditional Name

4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=C(C)C2=CC(C=O)=C1)C1=CC=C(OC(C)=O)C(OC)=C1

InChI Identifier

InChI=1S/C20H18O6/c1-11-15-7-13(10-21)8-18(24-4)20(15)26-19(11)14-5-6-16(25-12(2)22)17(9-14)23-3/h5-10H,1-4H3

InChI Key

AEJKWMJVHWOYBU-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
Pinus taeda	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
Neolignan skeleton
2-phenylbenzofuran
Phenylbenzofuran
Phenol ester
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
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	3.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.6 m³·mol⁻¹	ChemAxon
Polarizability	37.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

101932970

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-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate (NP0261362)

MOL for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

3D MOL for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

3D SDF for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

3D-SDF for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

PDB for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

3D PDB for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

SMILES for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

INCHI for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

Structure for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)

3D Structure for NP0261362 (4-(5-formyl-7-methoxy-3-methyl-1-benzofuran-2-yl)-2-methoxyphenyl acetate)