NP-MRD: Showing NP-Card for 1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate (NP0226609)

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Record Information

Version

2.0

Created at

2022-09-06 05:42:28 UTC

Updated at

2022-09-06 05:42:28 UTC

NP-MRD ID

NP0226609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL3262203 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,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-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 CHEMBL3262203.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207422D          

 73 78  0  0  1  0            999 V2000
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M  END

     RDKit          3D

143148  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062207422D          

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 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 54 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 62 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 60 69  1  0  0  0  0
 69 70  1  1  0  0  0
 54 71  1  0  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 51 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226609

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H70O23/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/h1-6,15-17,28-29,35-44,47-48,51-65H,7-14,18-25H2/b31-15+,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1

> <INCHI_KEY>
FNWONUVTZXJTAU-KCZGFTMTSA-N

> <FORMULA>
C50H70O23

> <MOLECULAR_WEIGHT>
1039.087

> <EXACT_MASS>
1038.430788514

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
107.04210747077636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.588187593

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553231100046228

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.936905939849975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377296524277

> <JCHEM_POLAR_SURFACE_AREA>
392.9700000000001

> <JCHEM_REFRACTIVITY>
253.3145000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0     -11.416 -23.266   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.947 -23.427   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.947 -21.887   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.614 -21.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.614 -19.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.947 -18.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.947 -17.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.614 -16.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.604 -15.317   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -14.120 -15.584   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.624 -15.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.151 -13.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.161 -12.690   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.687 -11.243   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.204 -10.976   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -12.731  -9.528   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.247  -9.261   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -14.774  -7.814   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.741  -8.349   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.268  -6.902   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.224  -8.616   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.234  -7.436   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.698 -10.063   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.181 -10.331   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.280 -17.267   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.946 -16.497   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.280 -18.807   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.281 -24.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.615 -23.427   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.948 -24.197   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.948 -25.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.282 -26.507   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.616 -25.737   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -20.950 -26.507   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -19.616 -24.197   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.282 -23.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.281 -25.737   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.947 -26.507   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.614 -25.737   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.280 -26.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.946 -25.737   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.946 -24.197   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.613 -23.427   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.280 -23.427   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.280 -21.887   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -11.614 -24.197   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.615 -26.507   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -17.146 -26.668   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -15.615 -28.047   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -16.948 -28.817   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.948 -30.357   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.615 -31.127   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -15.615 -32.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.948 -33.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -15.959 -34.616   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -14.442 -34.349   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -17.938 -34.616   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.412 -36.064   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -18.402 -37.243   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -17.875 -38.690   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -16.358 -38.958   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -15.832 -40.405   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -14.315 -40.672   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -13.788 -42.119   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -16.821 -41.585   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -16.295 -43.032   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -18.338 -41.317   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -19.328 -42.497   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -18.865 -39.870   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -20.381 -39.603   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -18.282 -32.667   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -19.616 -33.437   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -18.282 -31.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   25                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
CONECT   25    8   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5                                                       
CONECT   28    2   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   28   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39                                                       
CONECT   47   37   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   73                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57   71                                             
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   69                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   60   70                                                  
CONECT   70   69                                                            
CONECT   71   54   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   51                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₀O₂₃

Average Mass

1039.0870 Da

Monoisotopic Mass

1038.43079 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C50H70O23/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/h1-6,15-17,28-29,35-44,47-48,51-65H,7-14,18-25H2/b31-15+,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1

InChI Key

FNWONUVTZXJTAU-KCZGFTMTSA-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
Fatty acyl glycoside of mono- or disaccharide
Coumaric acid ester
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Catechol
Cyclohexanol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Primary alcohol
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
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	-1.6	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	15	ChemAxon
Polar Surface Area	392.97 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	253.31 m³·mol⁻¹	ChemAxon
Polarizability	107.04 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

34251502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

90676286

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{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate (NP0226609)

MOL for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D MOL for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D SDF for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D-SDF for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

PDB for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D PDB for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

SMILES for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

INCHI for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

Structure for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)

3D Structure for NP0226609 (1,4-bis{[(1s,3s,4r)-3-hydroxy-4-(hydroxymethyl)-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexyl]methyl} (2e,3e)-2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedioate)