NP-MRD: Showing NP-Card for 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate (NP0319402)

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Record Information

Version

2.0

Created at

2022-09-11 20:24:37 UTC

Updated at

2022-09-11 20:24:37 UTC

NP-MRD ID

NP0319402

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-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate

Description

1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate 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-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate is found in Gymnadenia conopsea. 1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505142D          

 75 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
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M  END


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 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 40 52  1  0  0  0  0
 30 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 63 72  1  0  0  0  0
 72 73  1  0  0  0  0
 61 74  1  0  0  0  0
 74 75  2  0  0  0  0
 58 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)(OC1OC(COC(C)=O)C(O)C(OC(=O)C=CC2=CC=CC=C2)C1O)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3

> <INCHI_KEY>
VNORMJNLBQYATD-UHFFFAOYSA-N

> <FORMULA>
C51H64O24

> <MOLECULAR_WEIGHT>
1061.049

> <EXACT_MASS>
1060.378752941

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
106.27676734257057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8748826136666653

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177506537431553

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742048097404796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345629174

> <JCHEM_POLAR_SURFACE_AREA>
362.88000000000005

> <JCHEM_REFRACTIVITY>
251.40860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       0.294 -11.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.170 -10.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.315 -11.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.491  -9.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.955  -8.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.955 -10.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.289 -11.173   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.696 -11.800   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.289 -12.713   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.955 -13.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.955 -15.023   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.622 -15.793   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.622 -17.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.955 -18.103   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.955 -19.643   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.289 -20.413   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.289 -21.953   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.623 -22.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.623 -24.263   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.956 -25.033   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.956 -21.953   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.290 -22.723   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.956 -20.413   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.290 -19.643   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.623 -19.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.623 -18.103   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.289 -17.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.289 -15.793   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.420  -8.387   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.564  -9.418   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.244 -10.924   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.389 -11.955   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.068 -13.461   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.213 -14.491   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.893 -15.998   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.428 -16.474   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.037 -17.028   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.853 -11.479   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.998 -12.509   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.173  -9.972   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.638  -9.496   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.782 -10.527   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.462 -12.033   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.247 -10.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.392 -11.081   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.856 -10.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.001 -11.636   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.465 -11.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.785  -9.654   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.641  -8.623   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.176  -9.099   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.029  -8.942   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.349  -7.435   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.479  -7.399   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.510  -6.254   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.973  -7.078   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.497  -5.614   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.009  -5.294   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.485  -3.829   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.991  -3.509   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.022  -4.653   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.528  -4.333   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.004  -2.868   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.974  -1.724   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.450  -0.259   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.419   0.885   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.895   2.350   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.956   0.061   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.432   1.526   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       7.986  -1.084   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.493  -0.763   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       7.510  -2.548   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       8.541  -3.693   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       3.546  -6.118   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.040  -6.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29   54                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   11                                                       
CONECT   29    5   30                                                       
CONECT   30   29   31   52                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   40   30   53                                                  
CONECT   53   52                                                            
CONECT   54    5   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   75                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   74                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   63   73                                                  
CONECT   73   72                                                            
CONECT   74   61   75                                                       
CONECT   75   74   58                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  160    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-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioic acid	Generator

Chemical Formula

C₅₁H₆₄O₂₄

Average Mass

1061.0490 Da

Monoisotopic Mass

1060.37875 Da

IUPAC Name

1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate

Traditional Name

1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate

CAS Registry Number

Not Available

SMILES

CC(C)CC(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)(OC1OC(COC(C)=O)C(O)C(OC(=O)C=CC2=CC=CC=C2)C1O)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3

InChI Key

VNORMJNLBQYATD-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
Gymnadenia conopsea	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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Alkyl glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Benzyloxycarbonyl
Styrene
Phenoxy compound
Phenol ether
Fatty acid ester
Benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary 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	1.23	ALOGPS
logP	0.87	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	362.88 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	251.41 m³·mol⁻¹	ChemAxon
Polarizability	106.28 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

72987966

PDB ID

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ChEBI ID

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Good Scents ID

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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-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate (NP0319402)

MOL for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

3D MOL for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

3D SDF for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

3D-SDF for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

PDB for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

3D PDB for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

SMILES for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

INCHI for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

Structure for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)

3D Structure for NP0319402 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,5-dihydroxy-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-2-(2-methylpropyl)butanedioate)