NP-MRD: Showing NP-Card for 1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate (NP0287679)

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Record Information

Version

2.0

Created at

2022-09-09 16:58:38 UTC

Updated at

2022-09-09 16:58:38 UTC

NP-MRD ID

NP0287679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate

Description

1,4-Bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate 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. 1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate is found in Cananga odorata. Based on a literature review very few articles have been published on 1,4-bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218582D          

 73 78  0  0  1  0            999 V2000
   -2.3394   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 20 71  1  0  0  0  0
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  3 72  1  0  0  0  0
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M  END

     RDKit          3D

135140  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092218582D          

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 68 70  1  0  0  0  0
 48 70  1  0  0  0  0
 20 71  1  0  0  0  0
 71 72  1  0  0  0  0
  3 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0287679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC=C[C@]2(CC[C@H](COC(=O)C(=CC3=CC=C(O)C=C3)C(=C/C3=CC=C(O)C(O)=C3)\C(=O)OC[C@H]3CC[C@](C=O)(C=CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C3)C[C@@H]2O)C=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H62O23/c51-20-35-39(60)41(62)43(64)47(72-35)68-13-11-49(24-53)9-7-28(18-37(49)58)22-70-45(66)31(15-26-1-4-30(55)5-2-26)32(16-27-3-6-33(56)34(57)17-27)46(67)71-23-29-8-10-50(25-54,38(59)19-29)12-14-69-48-44(65)42(63)40(61)36(21-52)73-48/h1-6,11-17,24-25,28-29,35-44,47-48,51-52,55-65H,7-10,18-23H2/b13-11?,14-12?,31-15?,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1

> <INCHI_KEY>
SIQDQQORHFTLPF-ITFSUHNVSA-N

> <FORMULA>
C50H62O23

> <MOLECULAR_WEIGHT>
1031.023

> <EXACT_MASS>
1030.368188256

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
104.56276100016431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate

> <JCHEM_LOGP>
-0.9365344963333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553198153615186

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.93689541915183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483946866154024

> <JCHEM_POLAR_SURFACE_AREA>
386.6500000000001

> <JCHEM_REFRACTIVITY>
251.53490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.367  -2.560   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.883  -2.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.873  -3.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.863  -2.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.337  -0.846   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.326   0.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.800   1.781   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.790   2.961   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.263   4.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.253   5.588   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.769   5.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.746   4.675   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.220   6.123   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.756   3.496   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.240   3.763   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.283   2.049   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.293   0.869   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.540  -4.243   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.540  -5.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.873  -6.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.873  -8.093   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.207  -8.863   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.541  -8.093   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.541  -6.553   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.874  -8.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.208  -8.093   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.208  -6.553   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.542  -5.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.542  -4.243   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.208  -3.473   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.208  -1.933   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.874  -4.243   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.874  -5.783   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.874 -10.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.208 -11.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.542 -10.403   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.542  -8.863   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.875  -8.093   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.209  -8.863   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -17.543  -8.093   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -16.209 -10.403   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -17.543 -11.173   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.875 -11.173   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.541 -11.173   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.541 -12.713   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.207 -10.403   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.873 -11.173   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.540 -10.403   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.540  -8.863   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.206  -8.093   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.872  -8.863   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.346  -7.415   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.336  -6.236   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.356  -9.130   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.366  -7.950   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.151  -8.218   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.141  -7.038   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.614  -5.591   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.604  -4.411   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.077  -2.964   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.067  -1.784   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.120  -4.679   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.110  -3.499   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.647  -6.126   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.164  -6.393   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.657  -7.305   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.184  -8.753   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.872 -10.403   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -1.539 -11.173   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -4.206 -11.173   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.207  -5.783   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.207  -4.243   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -9.541  -3.473   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18   72                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   71                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   25   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44   34   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   70                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54   68                                             
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   57   67                                                  
CONECT   67   66                                                            
CONECT   68   51   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   48                                                       
CONECT   71   20   72                                                       
CONECT   72   71    3   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

View in JSmol

Synonyms

Value	Source
1,4-Bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioic acid	Generator

Chemical Formula

C₅₀H₆₂O₂₃

Average Mass

1031.0230 Da

Monoisotopic Mass

1030.36819 Da

IUPAC Name

1,4-bis{[(1S,3S,4S)-4-formyl-3-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC=C[C@]2(CC[C@H](COC(=O)C(=CC3=CC=C(O)C=C3)C(=C/C3=CC=C(O)C(O)=C3)\C(=O)OC[C@H]3CC[C@](C=O)(C=CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C3)C[C@@H]2O)C=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C50H62O23/c51-20-35-39(60)41(62)43(64)47(72-35)68-13-11-49(24-53)9-7-28(18-37(49)58)22-70-45(66)31(15-26-1-4-30(55)5-2-26)32(16-27-3-6-33(56)34(57)17-27)46(67)71-23-29-8-10-50(25-54,38(59)19-29)12-14-69-48-44(65)42(63)40(61)36(21-52)73-48/h1-6,11-17,24-25,28-29,35-44,47-48,51-52,55-65H,7-10,18-23H2/b13-11?,14-12?,31-15?,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1

InChI Key

SIQDQQORHFTLPF-ITFSUHNVSA-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
Cananga odorata	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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Cyclohexanol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	-0.94	ChemAxon
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	386.65 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	251.53 m³·mol⁻¹	ChemAxon
Polarizability	104.56 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

163086587

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{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate (NP0287679)

MOL for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D MOL for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D SDF for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D-SDF for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

PDB for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D PDB for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

SMILES for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

INCHI for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

Structure for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D Structure for NP0287679 (1,4-bis{[(1s,3s,4s)-4-formyl-3-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethenyl)cyclohexyl]methyl} (2e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)