NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol (NP0201083)

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Record Information

Version

2.0

Created at

2022-09-04 20:03:45 UTC

Updated at

2022-09-04 20:03:45 UTC

NP-MRD ID

NP0201083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-(Hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol is found in Balanophora japonica, Centaurea montana, Clematis stans, Daphne feddei, Eleutherococcus senticosus, Lawsonia inermis, Mallotus macrostachyus, Picea glauca, Sedum sarmentosum and Tinospora cordifolia. 2-(Hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}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


  Mrv1533004191521472D          

 48 53  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
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    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
   -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
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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
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M  END

     RDKit          3D

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 43 85  1  1
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  1
 48 90  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
M  END


  Mrv1533004191521472D          

 48 53  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
   -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
    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  2  0  0  0  0
  3  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
 11 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201083

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3

> <INCHI_KEY>
ZJSJQWDXAYNLNS-UHFFFAOYSA-N

> <FORMULA>
C32H42O16

> <MOLECULAR_WEIGHT>
682.672

> <EXACT_MASS>
682.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83795798881916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-2.258376639333332

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421199260777517

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89898490401655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
235.67999999999995

> <JCHEM_REFRACTIVITY>
159.389

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.440   5.034   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.947   5.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.977   4.210   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.484   4.530   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.423   6.819   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.929   7.139   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.392   7.964   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.868   9.428   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.886   7.643   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.855   8.788   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.802  -9.495   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.296  -9.175   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.241  -9.999   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.717  -8.534   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.741 -11.784   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.711 -12.928   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.724 -13.568   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.785 -11.280   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   48  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    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   48                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   29                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₆

Average Mass

682.6720 Da

Monoisotopic Mass

682.24729 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3

InChI Key

ZJSJQWDXAYNLNS-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
Balanophora japonica	LOTUS Database	35616633
Centaurea montana	LOTUS Database	35616633
Clematis stans	LOTUS Database	35616633
Daphne feddei	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Lawsonia inermis	LOTUS Database	35616633
Mallotus macrostachyus	LOTUS Database	35616633
Picea glauca	LOTUS Database	35616633
Sedum sarmentosum	LOTUS Database	35616633
Tinospora cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-0.17	ALOGPS
logP	-2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	235.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.39 m³·mol⁻¹	ChemAxon
Polarizability	68.84 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

13991179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol (NP0201083)

MOL for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

3D MOL for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

3D SDF for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

3D-SDF for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

PDB for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

3D PDB for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

SMILES for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

INCHI for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

Structure for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)

3D Structure for NP0201083 (2-(hydroxymethyl)-6-{2-methoxy-4-[4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenoxy}oxane-3,4,5-triol)