NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0146981)

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Record Information

Version

2.0

Created at

2022-09-02 02:29:18 UTC

Updated at

2022-09-02 02:29:18 UTC

NP-MRD ID

NP0146981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[3,4,5-Trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-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. [3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is found in Glehnia littoralis. [3,4,5-Trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515372D          

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M  END

     RDKit          3D

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 13 65  1  0
 13 66  1  0
 15 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 21 71  1  1
 23 72  1  6
 24 73  1  0
 24 74  1  0
 29 75  1  0
 30 76  1  0
 32 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  1
 38 83  1  0
 39 84  1  1
 40 85  1  0
 41 86  1  1
 42 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 50 94  1  0
M  END


  Mrv1533004171515372D          

 50 53  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    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
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   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
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  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  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 14 46  1  0  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC(CO)C(CO)CC2=CC(OC)=C(OC3OC(COC(=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)C3O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O15/c1-44-25-11-18(5-7-23(25)38)9-21(15-36)22(16-37)10-19-12-27(46-3)33(28(13-19)47-4)50-35-32(42)31(41)30(40)29(49-35)17-48-34(43)20-6-8-24(39)26(14-20)45-2/h5-8,11-14,21-22,29-32,35-42H,9-10,15-17H2,1-4H3

> <INCHI_KEY>
SVPKUNMJXRVIMU-UHFFFAOYSA-N

> <FORMULA>
C35H44O15

> <MOLECULAR_WEIGHT>
704.722

> <EXACT_MASS>
704.268020717

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41880470666834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.941184985000001

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.281816971882595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.968895647753936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603209199023155

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
176.16069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-02 g/l

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

> <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      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+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
HETATM   48  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   28                                                       
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41                                                            
CONECT   43   19   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   14                                                       
CONECT   47    5   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₄₄O₁₅

Average Mass

704.7220 Da

Monoisotopic Mass

704.26802 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(CO)C(CO)CC2=CC(OC)=C(OC3OC(COC(=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)C3O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C35H44O15/c1-44-25-11-18(5-7-23(25)38)9-21(15-36)22(16-37)10-19-12-27(46-3)33(28(13-19)47-4)50-35-32(42)31(41)30(40)29(49-35)17-48-34(43)20-6-8-24(39)26(14-20)45-2/h5-8,11-14,21-22,29-32,35-42H,9-10,15-17H2,1-4H3

InChI Key

SVPKUNMJXRVIMU-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
Glehnia littoralis	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
Hydrolyzable tannin
Dibenzylbutanediol
Dibenzylbutane lignan skeleton
Tannin
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Alkyl glycoside
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Methoxyphenol
Benzoic acid or derivatives
Methoxybenzene
Benzoyl
Phenol ether
Phenoxy compound
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	1.99	ALOGPS
logP	1.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	176.16 m³·mol⁻¹	ChemAxon
Polarizability	71.42 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

85118040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0146981)

MOL for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

PDB for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

Structure for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0146981 ([3,4,5-trihydroxy-6-(4-{4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl}-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)