NP-MRD: Showing NP-Card for (3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one (NP0184431)

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Record Information

Version

2.0

Created at

2022-09-03 23:33:32 UTC

Updated at

2022-09-03 23:33:32 UTC

NP-MRD ID

NP0184431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Description

(3R,4R)-3,4-bis[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 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. (3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one is found in Trachelospermum asiaticum. Based on a literature review very few articles have been published on (3R,4R)-3,4-bis[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201332D          

 48 52  0  0  1  0            999 V2000
    7.0380    2.2902    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


  Mrv1652309042201332D          

 48 52  0  0  1  0            999 V2000
    7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4425   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -3.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340   -2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -2.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9221   -1.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -1.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1483   -2.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -3.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8053   -4.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -4.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2360   -4.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1814    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6104   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1814   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7525   -0.5973    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
  7  6  1  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  6  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 14 33  1  0  0  0  0
  5 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0184431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)45-31-28(39)26(37)24(35)22(11-33)47-31)7-16-13-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(12-34)48-32/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24+,25+,26-,27-,28+,29+,31+,32+/m0/s1

> <INCHI_KEY>
UONVANCRWOWWAY-QFYIXHTHSA-N

> <FORMULA>
C32H42O16

> <MOLECULAR_WEIGHT>
682.672

> <EXACT_MASS>
682.247285272

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.65258541259854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3,4-bis[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_LOGP>
-1.244353675666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421199260851566

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898984904099265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
159.92320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3,4-bis[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.138   4.275   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.804   3.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.804   1.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.470   1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.470  -0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.137  -1.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.137  -2.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.382  -3.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.907  -5.025   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.367  -5.025   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.461  -6.271   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.891  -3.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.426  -3.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.282  -4.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.602  -5.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.457  -6.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.993  -6.176   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.848  -7.206   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.384  -6.730   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.063  -5.224   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.401  -4.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.721  -3.242   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.186  -2.766   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.546  -5.778   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.010  -5.303   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.225  -7.285   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.370  -8.315   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.761  -7.761   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.441  -9.267   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.673  -4.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.208  -4.193   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.888  -2.687   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.817  -3.639   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.804  -1.115   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.138  -0.345   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.138   1.195   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.471   1.965   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.805   1.195   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.139   1.965   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.472   1.195   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.806   1.965   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.140   1.195   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.472  -0.345   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.806  -1.115   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.139  -1.115   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.139  -2.655   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.805  -0.345   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.471  -1.115   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   14                                                       
CONECT   34    5   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₆

Average Mass

682.6720 Da

Monoisotopic Mass

682.24729 Da

IUPAC Name

(3R,4R)-3,4-bis[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Traditional Name

(3R,4R)-3,4-bis[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)45-31-28(39)26(37)24(35)22(11-33)47-31)7-16-13-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(12-34)48-32/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24+,25+,26-,27-,28+,29+,31+,32+/m0/s1

InChI Key

UONVANCRWOWWAY-QFYIXHTHSA-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
Trachelospermum asiaticum	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
Dibenzylbutyrolactone
Lignan lactone
Tetrahydrofuran lignan
9,9p-epoxylignan
Furanoid lignan
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Oxane
Gamma butyrolactone
Monosaccharide
Oxolane
Lactone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Monocarboxylic acid or derivatives
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.2	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.92 m³·mol⁻¹	ChemAxon
Polarizability	66.65 Å³	ChemAxon
Number of Rings	5	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

14608499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one (NP0184431)

MOL for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D MOL for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D SDF for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D-SDF for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

PDB for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D PDB for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

SMILES for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

INCHI for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

Structure for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)

3D Structure for NP0184431 ((3r,4r)-3,4-bis[(3-methoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one)