NP-MRD: Showing NP-Card for 2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0312035)

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Record Information

Version

2.0

Created at

2022-09-11 08:27:58 UTC

Updated at

2022-09-11 08:27:58 UTC

NP-MRD ID

NP0312035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[(2-{[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Sesamum indicum. 2-[(2-{[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-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


  Mrv1533004271511592D          

 49 55  0  0  0  0            999 V2000
    8.5588   -0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4750    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442    1.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    4.5491    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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M  END


  Mrv1533004271511592D          

 49 55  0  0  0  0            999 V2000
    8.5588   -0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311    1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6465    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0442    1.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    4.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    4.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5296    4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    3.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    5.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    6.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    6.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    6.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    6.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901    5.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    5.0237    0.0000 C   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
    4.7812    1.9354    0.0000 O   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
    6.0334    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -0.8869    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  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
  5 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
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2C(COC2C2=CC=C3OCOC3=C2)C(=O)C2=CC=C3OCOC3=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-7-21-24(36)26(38)28(40)31(47-21)49-30-27(39)25(37)22(8-34)48-32(30)42-10-16-15(23(35)13-1-3-17-19(5-13)45-11-43-17)9-41-29(16)14-2-4-18-20(6-14)46-12-44-18/h1-6,15-16,21-22,24-34,36-40H,7-12H2

> <INCHI_KEY>
DLXLJSCTMBEGCD-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.78053545700996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.8778753079999984

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.459540428694709

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.970169163459033

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873414

> <JCHEM_POLAR_SURFACE_AREA>
241.74999999999994

> <JCHEM_REFRACTIVITY>
157.40120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  O   UNK     0      15.976  -1.101   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.656   0.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.192   0.881   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.871   2.388   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.407   2.864   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.087   4.370   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.231   5.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.696   4.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.016   3.418   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.840   5.955   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.305   5.479   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.520   7.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.664   8.492   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      18.129   8.016   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.055   7.937   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.911   6.907   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.446   7.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.302   6.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.837   6.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.345   6.828   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.821   8.293   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.361   8.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.266   9.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.640  10.945   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.545  12.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.077  12.030   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.221  13.061   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.555  12.291   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.235  10.784   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.703  10.623   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.798   9.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.262   1.833   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.798   2.309   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.583   0.327   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.438  -0.704   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.047  -0.149   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.367  -1.655   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   24                                                       
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   35                                                       
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3   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

C₃₂H₃₈O₁₇

Average Mass

694.6390 Da

Monoisotopic Mass

694.21090 Da

IUPAC Name

2-[(2-{[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(2-{[2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2C(COC2C2=CC=C3OCOC3=C2)C(=O)C2=CC=C3OCOC3=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O17/c33-7-21-24(36)26(38)28(40)31(47-21)49-30-27(39)25(37)22(8-34)48-32(30)42-10-16-15(23(35)13-1-3-17-19(5-13)45-11-43-17)9-41-29(16)14-2-4-18-20(6-14)46-12-44-18/h1-6,15-16,21-22,24-34,36-40H,7-12H2

InChI Key

DLXLJSCTMBEGCD-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Tetrahydrofuran lignan
7,9p-epoxylignan
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Aryl alkyl ketone
Aryl ketone
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Alcohol
Organooxygen compound
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	-0.48	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	241.75 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.4 m³·mol⁻¹	ChemAxon
Polarizability	67.78 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-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0312035)

MOL for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0312035 (2-[(2-{[2-(2h-1,3-benzodioxol-5-yl)-4-(2h-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol)