NP-MRD: Showing NP-Card for Flaxseed lignan-HMGA oligomer (NP0337851)

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Record Information

Version

2.0

Created at

2024-09-11 12:44:14 UTC

Updated at

2024-09-11 12:44:14 UTC

NP-MRD ID

NP0337851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Flaxseed lignan-HMGA oligomer

Description

Based on a literature review a small amount of articles have been published on Flaxseed lignan-HMGA oligomer.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315162D          

115122  0  0  0  0            999 V2000
   -0.6039  -32.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -29.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -27.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724  -28.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05262315162D          

115122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0337851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)OCC3OC(OCC(CC4=CC(OC)=C(O)C=C4)C(COC4OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C4O)CC4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C76H106O39/c1-75(99,23-55(82)83)24-56(84)105-32-52-60(88)64(92)68(96)72(113-52)110-30-41(17-37-9-13-45(80)49(21-37)103-5)42(18-38-10-14-46(81)50(22-38)104-6)31-111-74-70(98)66(94)62(90)54(115-74)34-107-58(86)26-76(2,100)25-57(85)106-33-53-61(89)65(93)69(97)73(114-53)109-29-40(16-36-8-12-44(79)48(20-36)102-4)39(15-35-7-11-43(78)47(19-35)101-3)28-108-71-67(95)63(91)59(87)51(27-77)112-71/h7-14,19-22,39-42,51-54,59-74,77-81,87-100H,15-18,23-34H2,1-6H3,(H,82,83)

> <INCHI_KEY>
DQIYBQNLWFVQIW-UHFFFAOYNA-N

> <FORMULA>
C76H106O39

> <MOLECULAR_WEIGHT>
1643.645

> <EXACT_MASS>
1642.631123593

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
221

> <JCHEM_AVERAGE_POLARIZABILITY>
161.11022239188333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
-1.9206895253333292

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.659599690231724

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753162610506407

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9472763173478804

> <JCHEM_POLAR_SURFACE_AREA>
611.3300000000004

> <JCHEM_REFRACTIVITY>
386.0259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
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HETATM    3  C   UNK     0     -18.672 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -55.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -40.040   0.000  0.00  0.00           C+0
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HETATM    8  C   UNK     0     -20.005 -26.950   0.000  0.00  0.00           C+0
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HETATM   11  C   UNK     0     -14.671 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -53.130   0.000  0.00  0.00           C+0
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HETATM   15  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0      -2.667 -58.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -33.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669 -36.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667 -49.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -46.200   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000 -55.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337 -30.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -40.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335 -50.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667 -44.660   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.672 -29.260   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335 -53.900   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001 -53.130   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001 -42.350   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000 -53.900   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.002 -41.580   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.001 -62.370   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334 -57.750   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.336 -37.730   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334 -53.130   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.336 -42.350   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334 -51.590   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.336 -43.890   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000 -50.820   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.002 -44.660   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.334 -51.590   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -14.671 -26.950   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.668 -43.890   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.667 -60.060   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -10.669 -35.420   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -18.672 -30.800   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -5.335 -55.440   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -2.667 -40.040   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -4.001 -63.910   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -5.335 -61.600   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.000 -58.520   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -13.337 -33.880   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -8.002 -36.960   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       2.667 -53.900   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -10.669 -29.260   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -10.669 -41.580   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -24.006 -20.020   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       2.667 -50.820   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -10.669 -44.660   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -21.339 -21.560   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       0.000 -49.280   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -13.337 -24.640   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -8.002 -46.200   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -4.207 -60.060   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -12.209 -35.420   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -18.672 -16.940   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0     -16.004 -29.260   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -2.667 -53.900   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -5.335 -41.580   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.334 -56.210   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -12.003 -31.570   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -9.336 -39.270   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0     -18.672 -20.020   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -16.004 -26.180   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -2.667 -50.820   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -5.335 -44.660   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -20.005 -17.710   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -1.334 -53.130   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0     -14.671 -28.490   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -6.668 -42.350   0.000  0.00  0.00           O+0
CONECT    1   75                                                            
CONECT    2   76                                                            
CONECT    3  101                                                            
CONECT    4  102                                                            
CONECT    5  103                                                            
CONECT    6  104                                                            
CONECT    7   11   35                                                       
CONECT    8   12   36                                                       
CONECT    9   13   37                                                       
CONECT   10   14   38                                                       
CONECT   11    7   43                                                       
CONECT   12    8   44                                                       
CONECT   13    9   45                                                       
CONECT   14   10   46                                                       
CONECT   15   35   39                                                       
CONECT   16   36   40                                                       
CONECT   17   37   41                                                       
CONECT   18   38   42                                                       
CONECT   19   35   47                                                       
CONECT   20   36   48                                                       
CONECT   21   37   49                                                       
CONECT   22   38   50                                                       
CONECT   23   55   75                                                       
CONECT   24   56   75                                                       
CONECT   25   57   76                                                       
CONECT   26   58   76                                                       
CONECT   27   51   77                                                       
CONECT   28   39  108                                                       
CONECT   29   40  109                                                       
CONECT   30   41  110                                                       
CONECT   31   42  111                                                       
CONECT   32   52  105                                                       
CONECT   33   53  106                                                       
CONECT   34   54  107                                                       
CONECT   35    7   15   19                                                  
CONECT   36    8   16   20                                                  
CONECT   37    9   17   21                                                  
CONECT   38   10   18   22                                                  
CONECT   39   15   28   40                                                  
CONECT   40   16   29   39                                                  
CONECT   41   17   30   42                                                  
CONECT   42   18   31   41                                                  
CONECT   43   11   47   78                                                  
CONECT   44   12   48   79                                                  
CONECT   45   13   49   80                                                  
CONECT   46   14   50   81                                                  
CONECT   47   19   43  101                                                  
CONECT   48   20   44  102                                                  
CONECT   49   21   45  103                                                  
CONECT   50   22   46  104                                                  
CONECT   51   27   59  112                                                  
CONECT   52   32   60  113                                                  
CONECT   53   33   61  114                                                  
CONECT   54   34   62  115                                                  
CONECT   55   23   82   83                                                  
CONECT   56   24   84  105                                                  
CONECT   57   25   85  106                                                  
CONECT   58   26   86  107                                                  
CONECT   59   51   63   87                                                  
CONECT   60   52   64   88                                                  
CONECT   61   53   65   89                                                  
CONECT   62   54   66   90                                                  
CONECT   63   59   67   91                                                  
CONECT   64   60   68   92                                                  
CONECT   65   61   69   93                                                  
CONECT   66   62   70   94                                                  
CONECT   67   63   71   95                                                  
CONECT   68   64   72   96                                                  
CONECT   69   65   73   97                                                  
CONECT   70   66   74   98                                                  
CONECT   71   67  108  112                                                  
CONECT   72   68  110  113                                                  
CONECT   73   69  109  114                                                  
CONECT   74   70  111  115                                                  
CONECT   75    1   23   24   99                                             
CONECT   76    2   25   26  100                                             
CONECT   77   27                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   55                                                            
CONECT   83   55                                                            
CONECT   84   56                                                            
CONECT   85   57                                                            
CONECT   86   58                                                            
CONECT   87   59                                                            
CONECT   88   60                                                            
CONECT   89   61                                                            
CONECT   90   62                                                            
CONECT   91   63                                                            
CONECT   92   64                                                            
CONECT   93   65                                                            
CONECT   94   66                                                            
CONECT   95   67                                                            
CONECT   96   68                                                            
CONECT   97   69                                                            
CONECT   98   70                                                            
CONECT   99   75                                                            
CONECT  100   76                                                            
CONECT  101    3   47                                                       
CONECT  102    4   48                                                       
CONECT  103    5   49                                                       
CONECT  104    6   50                                                       
CONECT  105   32   56                                                       
CONECT  106   33   57                                                       
CONECT  107   34   58                                                       
CONECT  108   28   71                                                       
CONECT  109   29   73                                                       
CONECT  110   30   72                                                       
CONECT  111   31   74                                                       
CONECT  112   51   71                                                       
CONECT  113   52   72                                                       
CONECT  114   53   73                                                       
CONECT  115   54   74                                                       
MASTER        0    0    0    0    0    0    0    0  115    0  244    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₆H₁₀₆O₃₉

Average Mass

1643.6450 Da

Monoisotopic Mass

1642.63112 Da

IUPAC Name

5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)OCC3OC(OCC(CC4=CC(OC)=C(O)C=C4)C(COC4OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C4O)CC4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1/C76H106O39/c1-75(99,23-55(82)83)24-56(84)105-32-52-60(88)64(92)68(96)72(113-52)110-30-41(17-37-9-13-45(80)49(21-37)103-5)42(18-38-10-14-46(81)50(22-38)104-6)31-111-74-70(98)66(94)62(90)54(115-74)34-107-58(86)26-76(2,100)25-57(85)106-33-53-61(89)65(93)69(97)73(114-53)109-29-40(16-36-8-12-44(79)48(20-36)102-4)39(15-35-7-11-43(78)47(19-35)101-3)28-108-71-67(95)63(91)59(87)51(27-77)112-71/h7-14,19-22,39-42,51-54,59-74,77-81,87-100H,15-18,23-34H2,1-6H3,(H,82,83)

InChI Key

DQIYBQNLWFVQIW-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.9	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	611.33 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	386.03 m³·mol⁻¹	ChemAxon
Polarizability	161.11 Å³	ChemAxon
Number of Rings	8	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

Showing NP-Card for Flaxseed lignan-HMGA oligomer (NP0337851)

MOL for NP0337851 (Flaxseed lignan-HMGA oligomer)

3D MOL for NP0337851 (Flaxseed lignan-HMGA oligomer)

3D SDF for NP0337851 (Flaxseed lignan-HMGA oligomer)

3D-SDF for NP0337851 (Flaxseed lignan-HMGA oligomer)

PDB for NP0337851 (Flaxseed lignan-HMGA oligomer)

3D PDB for NP0337851 (Flaxseed lignan-HMGA oligomer)

SMILES for NP0337851 (Flaxseed lignan-HMGA oligomer)

INCHI for NP0337851 (Flaxseed lignan-HMGA oligomer)

Structure for NP0337851 (Flaxseed lignan-HMGA oligomer)

3D Structure for NP0337851 (Flaxseed lignan-HMGA oligomer)