NP-MRD: Showing NP-Card for 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate (NP0299350)

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Record Information

Version

2.0

Created at

2022-09-10 11:07:48 UTC

Updated at

2022-09-10 11:07:48 UTC

NP-MRD ID

NP0299350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate

Description

1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-(butan-2-yl)-2-hydroxybutanedioate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate is found in Galeola faberi. 1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-(butan-2-yl)-2-hydroxybutanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521072D          

 51 54  0  0  0  0            999 V2000
    8.8756   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4467   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3197   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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  2 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  4 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
 11 64  1  0
 11 65  1  0
 13 66  1  0
 14 67  1  0
 17 68  1  6
 19 69  1  1
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  1
 23 74  1  0
 24 75  1  1
 25 76  1  0
 26 77  1  6
 27 78  1  0
 28 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 36 84  1  0
 39 85  1  1
 41 86  1  6
 42 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  1
 45 91  1  0
 46 92  1  1
 47 93  1  0
 48 94  1  1
 49 95  1  0
 50 96  1  0
 51 97  1  0
M  END


  Mrv1533004231521072D          

 51 54  0  0  0  0            999 V2000
    8.8756   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -8.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743  -10.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599  -10.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599  -11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454  -11.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454  -10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309  -10.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -8.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.5395    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  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
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37 50  1  0  0  0  0
 50 51  2  0  0  0  0
 34 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O17/c1-3-17(2)34(45,33(44)47-16-19-6-10-21(11-7-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-4-8-20(9-5-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h4-11,17,22-23,25-32,35-36,38-43,45H,3,12-16H2,1-2H3

> <INCHI_KEY>
WFSMNDNEVWZAJA-UHFFFAOYSA-N

> <FORMULA>
C34H46O17

> <MOLECULAR_WEIGHT>
726.725

> <EXACT_MASS>
726.273500021

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71876109683684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(butan-2-yl)-2-hydroxybutanedioate

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.7513441390000024

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.090593829137259

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.605198214520028

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
170.19910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxy-2-(sec-butyl)butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      16.568  -8.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.234  -8.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.900  -8.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.900 -10.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.567  -8.208   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.797  -9.542   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.233  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.899  -8.208   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.566  -7.438   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.899  -9.748   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.566 -10.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.566 -12.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.899 -12.828   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.899 -14.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.566 -15.138   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.566 -16.678   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.232 -17.448   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.232 -18.988   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.898 -19.758   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.898 -21.298   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.565 -22.068   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.565 -18.988   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.231 -19.758   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.565 -17.448   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.231 -16.678   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.898 -16.678   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.898 -15.138   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.232 -14.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.232 -12.828   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -6.875   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.877  -6.875   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.567  -5.541   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.027  -5.541   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.257  -4.207   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.717  -4.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.947  -2.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.717  -1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.947  -0.206   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.717   1.127   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.947   2.461   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.717   3.795   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.947   5.128   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.407   5.128   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.257   3.795   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.027   5.128   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.027   2.461   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.567   2.461   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.257   1.127   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.027  -0.206   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.257  -1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.027  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   30                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29                                                       
CONECT   29   28   12                                                       
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   51                                                       
CONECT   51   50   34                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-(butan-2-yl)-2-hydroxybutanedioic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₇

Average Mass

726.7250 Da

Monoisotopic Mass

726.27350 Da

IUPAC Name

1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(butan-2-yl)-2-hydroxybutanedioate

Traditional Name

1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-hydroxy-2-(sec-butyl)butanedioate

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C34H46O17/c1-3-17(2)34(45,33(44)47-16-19-6-10-21(11-7-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-4-8-20(9-5-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h4-11,17,22-23,25-32,35-36,38-43,45H,3,12-16H2,1-2H3

InChI Key

WFSMNDNEVWZAJA-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
Galeola faberi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Benzyloxycarbonyl
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
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	0.15	ALOGPS
logP	-0.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	170.2 m³·mol⁻¹	ChemAxon
Polarizability	72.72 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

10439908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate (NP0299350)

MOL for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

3D MOL for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

3D SDF for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

3D-SDF for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

PDB for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

3D PDB for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

SMILES for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

INCHI for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

Structure for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)

3D Structure for NP0299350 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-hydroxy-2-(sec-butyl)butanedioate)