NP-MRD: Showing NP-Card for 2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0272190)

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Record Information

Version

2.0

Created at

2022-09-08 18:43:53 UTC

Updated at

2022-09-08 18:43:53 UTC

NP-MRD ID

NP0272190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

2-{[6-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Sesamum indicum. 2-{[6-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507282D          

 49 55  0  0  0  0            999 V2000
    7.9041    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7607    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    4.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1896   10.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    9.1104    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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 42 82  1  6
 43 83  1  0
 44 84  1  6
 45 85  1  0
 46 86  1  1
 47 87  1  0
 48 88  1  1
 49 89  1  0
M  END


  Mrv1533004251507282D          

 49 55  0  0  0  0            999 V2000
    7.9041    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    4.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    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    1.9354    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
    2.6378    0.6979    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    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    7.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    8.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041    8.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    7.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    7.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    7.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7620    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    6.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7620    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764    5.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    4.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    5.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9041    9.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    9.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    9.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   10.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    9.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    9.5229    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  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
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OCC3C2COC3C2=CC=C3OCOC3=C2)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3

> <INCHI_KEY>
XTMLHNGHWHHERJ-UHFFFAOYSA-N

> <FORMULA>
C32H40O17

> <MOLECULAR_WEIGHT>
696.655

> <EXACT_MASS>
696.226549828

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.25251009566128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-1.385814955666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42807264409457

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905234554673296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
233.90999999999997

> <JCHEM_REFRACTIVITY>
157.78090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      14.754  12.386   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.421  13.156   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.087  12.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.087  10.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.753  10.076   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.753   8.536   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.420   7.766   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.013   8.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.982   7.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.752   5.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.998   3.756   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.420  10.846   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.420  12.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.753  13.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.753  14.696   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.087  15.466   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.421  14.696   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.754  15.466   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.088  14.696   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.088  13.156   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.422  12.386   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.755  13.156   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.089  12.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.423  13.156   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.756  12.386   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.089  10.846   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.423  10.076   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.755  10.076   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.755   8.536   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.422  10.846   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.088  10.076   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.754  17.006   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.088  17.776   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.421  17.776   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.421  19.316   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.087  17.006   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.753  17.776   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   15                                                       
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   30   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   28   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₁₇

Average Mass

696.6550 Da

Monoisotopic Mass

696.22655 Da

IUPAC Name

2-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OCC3C2COC3C2=CC=C3OCOC3=C2)=CC=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3

InChI Key

XTMLHNGHWHHERJ-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
Sesamum indicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Furofuran
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
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	0	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.78 m³·mol⁻¹	ChemAxon
Polarizability	68.25 Å³	ChemAxon
Number of Rings	7	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 2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0272190)

MOL for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0272190 (2-(4-{[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)