MiMeDB: Showing metabocard for 2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran (MMDBc0033504)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:21 UTC

Update Date

2024-04-30 20:10:54 UTC

Metabolite ID

MMDBc0033504

Metabolite Identification

Common Name

2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran

Description

2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran is found in cereals and cereal products. 2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran is found in Baker's yeas

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030768
     RDKit          3D
2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.3551   -0.8712    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.3431    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.1333    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    0.1072   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.1002   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.2754   -2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.2513   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.4310   -3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.0397   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.0587   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    0.4949    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.4269    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7159    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.5358    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    0.0533   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.2412   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.0561   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.2458   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.0741   -1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    0.4507   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.2545    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -1.7338    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.7402    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.0660    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.4351   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.4310   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.8602    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.0929    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.7622    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.0915   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.6228   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.5206   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.1038    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
  9  3  1  0
 18 10  1  0
 21  4  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 20 32  1  0
 20 33  1  0
M  END


  Mrv0541 05061305292D          

 21 24  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033504

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(C2=CC3=CC=CC=C3O2)C(O)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-18-16-14(10(17)7-13-15(16)20-8-19-13)12-6-9-4-2-3-5-11(9)21-12/h2-7,17H,8H2,1H3

> <INCHI_KEY>
ACHFSGOIKJNVJV-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.034730971065322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.861592582666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.922899342289833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6671343551338436

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
74.1238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030768
     RDKit          3D
2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.3551   -0.8712    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.3431    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.1333    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    0.1072   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.1002   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.2754   -2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.2513   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.4310   -3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.0397   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.0587   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    0.4949    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.4269    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7159    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.5358    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    0.0533   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.2412   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.0561   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.2458   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.0741   -1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    0.4507   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.2545    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -1.7338    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.7402    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.0660    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.4351   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.4310   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.8602    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.0929    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.7622    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.0915   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.6228   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.5206   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.1038    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
  9  3  1  0
 18 10  1  0
 21  4  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 20 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.945   6.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.175   7.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.175   4.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.635   7.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.605   3.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.635   4.901   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.865   6.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.359   5.914   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   11                                                       
CONECT    6    9   12                                                       
CONECT    7   10   13                                                       
CONECT    8   19   20                                                       
CONECT    9    4    6   11                                                  
CONECT   10    7   14   17                                                  
CONECT   11    5    9   21                                                  
CONECT   12    6   14   21                                                  
CONECT   13    7   15   19                                                  
CONECT   14   10   12   16                                                  
CONECT   15   13   16   20                                                  
CONECT   16   14   15   18                                                  
CONECT   17   10                                                            
CONECT   18    1   16                                                       
CONECT   19    8   13                                                       
CONECT   20    8   15                                                       
CONECT   21   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0030768
HETATM    1  C1  UNL     1      -1.355  -0.871   2.388  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.403   0.343   1.621  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.689   0.133   0.263  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.053   0.107  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.412  -0.100  -1.360  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.467  -0.275  -2.334  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.101  -0.251  -2.044  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.200  -0.431  -3.057  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.735  -0.040  -0.708  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.670   0.059  -0.343  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.199   0.495   0.854  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.607   0.427   0.764  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.648   0.716   1.603  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.971   0.536   1.208  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.191   0.053  -0.065  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.129  -0.241  -0.920  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.828  -0.056  -0.510  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.689  -0.246  -1.090  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.814  -0.074  -1.351  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.278   0.451  -0.140  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.203   0.255   0.734  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.066  -1.734   1.779  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.608  -0.740   3.194  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.339  -1.066   2.831  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.791  -0.435  -3.346  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.764  -0.431  -2.982  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.751   0.860   1.756  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.437   1.093   2.595  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.798   0.762   1.866  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.209  -0.092  -0.386  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.310  -0.623  -1.926  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.532   1.521  -0.238  1.00  0.00           H  
HETATM   33  H12 UNL     1      -6.157  -0.104   0.261  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   21
CONECT    5    6    6   19
CONECT    6    7   25
CONECT    7    8    9    9
CONECT    8   26
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   27
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   19   20
CONECT   20   21   32   33
END

HMDB0030768
     RDKit          3D
2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.3551   -0.8712    2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.3431    1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    0.1333    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    0.1072   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.1002   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.2754   -2.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -0.2513   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.4310   -3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.0397   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.0587   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    0.4949    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.4269    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.7159    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.5358    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    0.0533   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.2412   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.0561   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.2458   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.0741   -1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    0.4507   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    0.2545    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -1.7338    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.7402    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.0660    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.4351   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -0.4310   -2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.8602    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.0929    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    0.7622    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -0.0915   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.6228   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.5206   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.1038    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
  9  3  1  0
 18 10  1  0
 21  4  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 20 32  1  0
 20 33  1  0
M  END

Synonyms

Value	Source
2-Benzofuranyl-3-methoxy-4,5-methylenedioxyphenol	HMDB
6-(2-Benzofuranyl)-7-methoxy-1,3-benzodioxol-5-ol, 9ci	HMDB

Molecular Formula

C₁₆H₁₂O₅

Average Mass

284.2635

Monoisotopic Mass

284.068473494

IUPAC Name

6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol

Traditional Name

6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol

CAS Registry Number

90996-89-7

SMILES

COC1=C(C2=CC3=CC=CC=C3O2)C(O)=CC2=C1OCO2

InChI Identifier

InChI=1S/C16H12O5/c1-18-16-14(10(17)7-13-15(16)20-8-19-13)12-6-9-4-2-3-5-11(9)21-12/h2-7,17H,8H2,1H3

InChI Key

ACHFSGOIKJNVJV-UHFFFAOYSA-N

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
Benzodioxole
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.12 m³·mol⁻¹	ChemAxon
Polarizability	29.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kai-1190000000-d3f912309ccfef752743	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-007o-7239000000-615e6fee44a136ebaa58	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-8a163de7f38e28e475d0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-0a95fe455860f0b5d375	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-2190000000-bf45eec5c0811130f146	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-800c6b79a1f5bd990a90	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-e074dfdae01df08fe202	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ffc-1290000000-491ad6a93b8233683c00	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-edc9ea273e98ea6aa00a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-005cd0acf791ae456fca	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-2490000000-e11c768c8bf884ab37dc	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-549f6b30f75977e8ff35	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0390000000-5f15091431e0544a183e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ul0-1290000000-2d37552d63c389935bd8	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0030768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002703

KNApSAcK ID

Not Available

Chemspider ID

9066636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10891372

PDB ID

Not Available

ChEBI ID

103729

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran (MMDBc0033504)

MOL for #<Metabolite:0x00007f46e00140b8>

3D MOL for #<Metabolite:0x00007f46e00140b8>

3D SDF for #<Metabolite:0x00007f46e00140b8>

3D-SDF for #<Metabolite:0x00007f46e00140b8>

PDB for #<Metabolite:0x00007f46e00140b8>

3D PDB for #<Metabolite:0x00007f46e00140b8>

SMILES for #<Metabolite:0x00007f46e00140b8>

INCHI for #<Metabolite:0x00007f46e00140b8>

Structure for #<Metabolite:0x00007f46e00140b8>

3D Structure for #<Metabolite:0x00007f46e00140b8>