NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate (NP0329845)

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Record Information

Version

2.0

Created at

2022-09-12 14:38:21 UTC

Updated at

2022-09-12 14:38:22 UTC

NP-MRD ID

NP0329845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate

Description

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate 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. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216382D          

 47 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122216382D          

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   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 27 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  1  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)OC[C@H]1O[C@@H](OC2=CC=C(C[C@H](CO)[C@H](CO)CC3=CC=C(O)C(OC)=C3)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O13/c1-42-24-8-6-21(7-9-24)33(41)45-18-29-30(38)31(39)32(40)34(47-29)46-26-11-5-20(15-28(26)44-3)13-23(17-36)22(16-35)12-19-4-10-25(37)27(14-19)43-2/h4-11,14-15,22-23,29-32,34-40H,12-13,16-18H2,1-3H3/t22-,23+,29+,30+,31-,32+,34+/m0/s1

> <INCHI_KEY>
ZSOOZVKVZYCEEC-XDWNJBRUSA-N

> <FORMULA>
C34H42O13

> <MOLECULAR_WEIGHT>
658.697

> <EXACT_MASS>
658.262541412

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.33134668422797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate

> <JCHEM_LOGP>
2.402421572333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20558370621047

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.259237498274839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603209193350369

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999998

> <JCHEM_REFRACTIVITY>
167.7166

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000 -27.720   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336 -33.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -34.650   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669 -35.420   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -32.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670 -33.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -34.650   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004 -35.420   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337 -35.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337 -36.960   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003 -37.730   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003 -34.650   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334 -33.110   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000 -32.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   27                                                       
CONECT   36   18   37                                                       
CONECT   37   36   15   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   13   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   11   45                                                  
CONECT   45   44                                                            
CONECT   46    6   47                                                       
CONECT   47   46    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₄H₄₂O₁₃

Average Mass

658.6970 Da

Monoisotopic Mass

658.26254 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)OC[C@H]1O[C@@H](OC2=CC=C(C[C@H](CO)[C@H](CO)CC3=CC=C(O)C(OC)=C3)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H42O13/c1-42-24-8-6-21(7-9-24)33(41)45-18-29-30(38)31(39)32(40)34(47-29)46-26-11-5-20(15-28(26)44-3)13-23(17-36)22(16-35)12-19-4-10-25(37)27(14-19)43-2/h4-11,14-15,22-23,29-32,34-40H,12-13,16-18H2,1-3H3/t22-,23+,29+,30+,31-,32+,34+/m0/s1

InChI Key

ZSOOZVKVZYCEEC-XDWNJBRUSA-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

Not Available

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
Dibenzylbutanediol
Dibenzylbutane lignan skeleton
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
P-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	2.4	ChemAxon
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	167.72 m³·mol⁻¹	ChemAxon
Polarizability	68.33 Å³	ChemAxon
Number of Rings	4	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

162957672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate (NP0329845)

MOL for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

3D MOL for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

3D SDF for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

3D-SDF for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

PDB for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

3D PDB for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

SMILES for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

INCHI for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

Structure for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)

3D Structure for NP0329845 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{4-[(2s,3r)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}oxan-2-yl]methyl 4-methoxybenzoate)