NP-MRD: Showing NP-Card for 2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0315203)

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Record Information

Version

2.0

Created at

2022-09-11 13:43:01 UTC

Updated at

2022-09-11 13:43:01 UTC

NP-MRD ID

NP0315203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-{2-Hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-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-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Eleutherococcus senticosus. 2-{2-Hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-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


  Mrv1533004171514552D          

 50 55  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2721   -2.7326    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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  5 22  1  0  0  0  0
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 47 50  2  0  0  0  0
 30 50  1  0  0  0  0
M  END

     RDKit          3D

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 45 87  1  6
 46 88  1  0
 47 89  1  6
 48 90  1  0
 49 91  1  1
 50 92  1  0
  6 55  1  6
  8 56  1  0
  8 57  1  0
  9 58  1  1
 34 79  1  1
 33 77  1  0
 33 78  1  0
 10 59  1  1
 12 60  1  0
 14 61  1  0
 17 62  1  6
 19 63  1  6
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  6
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  1
 27 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
M  END


  Mrv1533004171514552D          

 50 55  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    2.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    3.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    5.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    4.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -5.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -4.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -7.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 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
 25 26  1  0  0  0  0
 22 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
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O18/c1-43-17-5-11(3-15(35)29(17)49-31-25(41)23(39)21(37)19(7-33)47-31)27-13-9-46-28(14(13)10-45-27)12-4-16(36)30(18(6-12)44-2)50-32-26(42)24(40)22(38)20(8-34)48-32/h3-6,13-14,19-28,31-42H,7-10H2,1-2H3

> <INCHI_KEY>
ILQIFSWZVPQOKN-UHFFFAOYSA-N

> <FORMULA>
C32H42O18

> <MOLECULAR_WEIGHT>
714.67

> <EXACT_MASS>
714.237114512

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64236753014154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.865507282666666

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.976051344877826

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.376574132535273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953862676

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
163.3508

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.440   5.034   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.947   5.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.977   4.210   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.484   4.530   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.423   6.819   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.929   7.139   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.392   7.964   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.868   9.428   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.886   7.643   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.855   8.788   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.802  -9.495   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.296  -9.175   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.241  -9.999   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.717  -8.534   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.741 -11.784   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.711 -12.928   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.724 -13.568   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.785 -11.280   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    5   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   22   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   50                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   30                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₈

Average Mass

714.6700 Da

Monoisotopic Mass

714.23711 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C32H42O18/c1-43-17-5-11(3-15(35)29(17)49-31-25(41)23(39)21(37)19(7-33)47-31)27-13-9-46-28(14(13)10-45-27)12-4-16(36)30(18(6-12)44-2)50-32-26(42)24(40)22(38)20(8-34)48-32/h3-6,13-14,19-28,31-42H,7-10H2,1-2H3

InChI Key

ILQIFSWZVPQOKN-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
Eleutherococcus senticosus	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
Furofuran lignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Anisole
Methoxybenzene
Phenol ether
Furofuran
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Polyol
Oxacycle
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	-0.59	ALOGPS
logP	-2.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.35 m³·mol⁻¹	ChemAxon
Polarizability	70.64 Å³	ChemAxon
Number of Rings	6	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-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0315203)

MOL for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0315203 (2-{2-hydroxy-4-[4-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)