NP-MRD: Showing NP-Card for [5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0148796)

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Record Information

Version

2.0

Created at

2022-09-02 04:36:02 UTC

Updated at

2022-09-02 04:36:02 UTC

NP-MRD ID

NP0148796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[5-({2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. [5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Newbouldia laevis. [5-({2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508132D          

 69 74  0  0  0  0            999 V2000
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   -1.7064   -3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0503   -1.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4817   -8.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1528   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3022   -8.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4582   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -6.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0035   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -4.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -5.0372    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
  6  5  1  4  0  0  0
  6  7  2  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
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 23 30  1  0  0  0  0
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 34 35  1  0  0  0  0
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 32 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 18 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
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 54 62  1  0  0  0  0
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 16 64  1  0  0  0  0
 12 64  1  0  0  0  0
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  5 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

125130  0  0  0  0  0  0  0  0999 V2000
   -3.1253    4.5635    5.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    3.6670    6.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    2.3385    6.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241508132D          

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M  END
> <DATABASE_ID>
NP0148796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2(O)COC(OC3C(OCCC4=CC=C(O)C(O)=C4)OC(COC(=O)C=CC4=CC(OC)=C(O)C(OC)=C4)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H56O23/c1-22-35(52)38(55)39(56)43(66-22)68-40-37(54)32(19-63-33(50)12-8-25-17-30(60-3)36(53)31(18-25)61-4)67-44(62-14-13-24-5-9-26(47)28(49)15-24)41(40)69-45-42(57)46(58,21-65-45)20-64-34(51)11-7-23-6-10-27(48)29(16-23)59-2/h5-12,15-18,22,32,35,37-45,47-49,52-58H,13-14,19-21H2,1-4H3

> <INCHI_KEY>
SNNPQJQGPWLOBP-UHFFFAOYSA-N

> <FORMULA>
C46H56O23

> <MOLECULAR_WEIGHT>
976.931

> <EXACT_MASS>
976.321238063

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
98.11524563284405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.103803221333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521212453408108

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.9960937105137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505495556964

> <JCHEM_POLAR_SURFACE_AREA>
337.97

> <JCHEM_REFRACTIVITY>
234.03059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.259  -7.618   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.229  -6.474   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.722  -6.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.692  -5.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.185  -5.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.155  -4.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.649  -5.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.382  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.094  -2.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.888  -4.321   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.364  -5.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.303  -5.786   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.104  -9.300   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.285 -11.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.816 -12.114   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.722 -10.868   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.253 -11.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.158  -9.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.690  -9.944   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.316 -11.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.848 -11.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.753 -10.266   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.285 -10.427   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.127  -8.859   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.032  -7.613   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.595  -8.698   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.443 -13.520   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.538 -14.766   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.164 -16.173   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.696 -16.334   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.601 -15.088   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.974 -13.681   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.132 -15.249   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.037 -14.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.569 -14.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.474 -12.918   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.006 -13.079   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.911 -11.833   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.443 -11.994   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.632 -14.486   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.164 -14.647   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.727 -15.732   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.353 -17.139   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.448 -18.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.195 -15.571   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.006 -14.605   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.899 -15.851   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.620 -13.198   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.152 -13.037   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.057 -14.283   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.431 -15.690   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.336 -16.936   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.710 -18.343   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.867 -16.775   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.773 -18.021   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.494 -15.368   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.025 -15.207   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.589 -14.122   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.215 -12.716   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.709  -7.434   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.740  -8.579   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.246  -8.258   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.277  -9.403   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   64                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   64                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   19   32                                                       
CONECT   32   31   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   49                                                  
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   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   39                                                       
CONECT   50   32   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   18   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   54   63                                                  
CONECT   63   62                                                            
CONECT   64   16   12   65                                                  
CONECT   65   64                                                            
CONECT   66    5   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67    3   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
[5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₆H₅₆O₂₃

Average Mass

976.9310 Da

Monoisotopic Mass

976.32124 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2(O)COC(OC3C(OCCC4=CC=C(O)C(O)=C4)OC(COC(=O)C=CC4=CC(OC)=C(O)C(OC)=C4)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C46H56O23/c1-22-35(52)38(55)39(56)43(66-22)68-40-37(54)32(19-63-33(50)12-8-25-17-30(60-3)36(53)31(18-25)61-4)67-44(62-14-13-24-5-9-26(47)28(49)15-24)41(40)69-45-42(57)46(58,21-65-45)20-64-34(51)11-7-23-6-10-27(48)29(16-23)59-2/h5-12,15-18,22,32,35,37-45,47-49,52-58H,13-14,19-21H2,1-4H3

InChI Key

SNNPQJQGPWLOBP-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
Newbouldia laevis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Tyrosol derivative
Methoxyphenol
Methoxybenzene
Phenoxy compound
Styrene
Phenol ether
Catechol
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Organic oxide
Carbonyl group
Alcohol
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	2.16	ALOGPS
logP	2.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	337.97 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	234.03 m³·mol⁻¹	ChemAxon
Polarizability	98.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0148796)

MOL for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0148796 ([5-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)