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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:03 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041246

Secondary Accession Numbers

HMDB41246

Metabolite Identification

Common Name

Secoisotetrandrine

Description

Secoisotetrandrine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Secoisotetrandrine has been detected, but not quantified in, herbs and spices. This could make secoisotetrandrine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Secoisotetrandrine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061312302D          

 48 53  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 48 37  1  0  0  0  0
M  END

HMDB0041246
     RDKit          3D
Secoisotetrandrine
 88 93  0  0  0  0  0  0  0  0999 V2000
    5.1670   -2.5796    3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061312302D          

 48 53  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0041246

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3

> <INCHI_KEY>
RMEYIAJCROYLDU-UHFFFAOYSA-N

> <FORMULA>
C38H40N2O8

> <MOLECULAR_WEIGHT>
652.7328

> <EXACT_MASS>
652.278466266

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67206295546114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.44770506166667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.038822113445406

> <JCHEM_POLAR_SURFACE_AREA>
96.00000000000003

> <JCHEM_REFRACTIVITY>
184.04789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041246
     RDKit          3D
Secoisotetrandrine
 88 93  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.003  -5.390   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2   40                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   10   23                                                       
CONECT    8   11   23                                                       
CONECT    9   12   24                                                       
CONECT   10    7   27                                                       
CONECT   11    8   27                                                       
CONECT   12    9   30                                                       
CONECT   13   16   25                                                       
CONECT   14   15   26                                                       
CONECT   15   14   39                                                       
CONECT   16   13   40                                                       
CONECT   17   24   29                                                       
CONECT   18   24   32                                                       
CONECT   19   25   31                                                       
CONECT   20   26   34                                                       
CONECT   21   28   33                                                       
CONECT   22   23   41                                                       
CONECT   23    7    8   22                                                  
CONECT   24    9   17   18                                                  
CONECT   25   13   19   28                                                  
CONECT   26   14   20   35                                                  
CONECT   27   10   11   47                                                  
CONECT   28   21   25   38                                                  
CONECT   29   17   35   39                                                  
CONECT   30   12   32   43                                                  
CONECT   31   19   33   44                                                  
CONECT   32   18   30   47                                                  
CONECT   33   21   31   48                                                  
CONECT   34   20   36   45                                                  
CONECT   35   26   29   37                                                  
CONECT   36   34   37   46                                                  
CONECT   37   35   36   48                                                  
CONECT   38   28   40   42                                                  
CONECT   39    1   15   29                                                  
CONECT   40    2   16   38                                                  
CONECT   41   22                                                            
CONECT   42   38                                                            
CONECT   43    3   30                                                       
CONECT   44    4   31                                                       
CONECT   45    5   34                                                       
CONECT   46    6   36                                                       
CONECT   47   27   32                                                       
CONECT   48   33   37                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0041246
HETATM    1  C1  UNL     1       5.167  -2.580   3.152  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.210  -2.269   1.796  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.110  -2.010   0.988  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.850  -2.066   1.585  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.763  -1.810   0.775  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.906  -1.513  -0.553  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.738  -1.254  -1.389  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.304   0.206  -1.436  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.040   0.689  -0.074  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.819   1.581   0.567  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.549   1.996   1.851  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.564   1.550   2.538  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.854   1.950   3.825  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.003   2.852   4.503  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.419   0.660   1.892  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.550   0.185   2.543  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.779   0.893   2.501  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.176   0.227   0.606  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.042  -0.630   0.028  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.319  -0.507  -0.418  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.290  -1.395   0.079  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.609  -1.364  -0.298  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.063  -0.443  -1.202  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.121   0.458  -1.717  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.797   0.409  -1.323  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.961   1.332  -1.881  1.00  0.00           O  
HETATM   27  C22 UNL     1      -3.325   2.311  -2.805  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.468  -0.397  -1.597  1.00  0.00           C  
HETATM   29  C24 UNL     1      -8.246  -1.647  -1.403  1.00  0.00           C  
HETATM   30  N1  UNL     1      -7.935  -2.322  -0.161  1.00  0.00           N  
HETATM   31  C25 UNL     1      -8.997  -2.933   0.586  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.575  -2.335   0.242  1.00  0.00           C  
HETATM   33  O6  UNL     1      -6.165  -3.178   1.070  1.00  0.00           O  
HETATM   34  C27 UNL     1       2.030   2.097  -0.136  1.00  0.00           C  
HETATM   35  C28 UNL     1       1.579   2.269  -1.591  1.00  0.00           C  
HETATM   36  N2  UNL     1       1.206   1.026  -2.158  1.00  0.00           N  
HETATM   37  C29 UNL     1       1.125   0.984  -3.572  1.00  0.00           C  
HETATM   38  C30 UNL     1       3.155  -1.466  -1.105  1.00  0.00           C  
HETATM   39  C31 UNL     1       4.264  -1.713  -0.342  1.00  0.00           C  
HETATM   40  O7  UNL     1       5.521  -1.664  -0.912  1.00  0.00           O  
HETATM   41  C32 UNL     1       6.539  -0.809  -0.543  1.00  0.00           C  
HETATM   42  C33 UNL     1       6.441   0.171   0.414  1.00  0.00           C  
HETATM   43  C34 UNL     1       7.503   1.010   0.751  1.00  0.00           C  
HETATM   44  C35 UNL     1       8.698   0.841   0.089  1.00  0.00           C  
HETATM   45  C36 UNL     1       9.855   1.674   0.382  1.00  0.00           C  
HETATM   46  O8  UNL     1      10.947   1.519  -0.221  1.00  0.00           O  
HETATM   47  C37 UNL     1       8.821  -0.138  -0.878  1.00  0.00           C  
HETATM   48  C38 UNL     1       7.754  -0.959  -1.195  1.00  0.00           C  
HETATM   49  H1  UNL     1       4.992  -1.639   3.738  1.00  0.00           H  
HETATM   50  H2  UNL     1       6.156  -2.964   3.481  1.00  0.00           H  
HETATM   51  H3  UNL     1       4.357  -3.312   3.327  1.00  0.00           H  
HETATM   52  H4  UNL     1       2.735  -2.300   2.635  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.785  -1.861   1.271  1.00  0.00           H  
HETATM   54  H6  UNL     1       0.813  -1.598  -2.427  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.140  -1.802  -0.939  1.00  0.00           H  
HETATM   56  H8  UNL     1      -0.634   0.179  -2.022  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.240   2.686   2.312  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.211   2.836   5.610  1.00  0.00           H  
HETATM   59  H11 UNL     1       1.065   2.586   4.345  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.228   3.882   4.171  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.821   1.522   3.417  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.772   1.517   1.601  1.00  0.00           H  
HETATM   63  H15 UNL     1      -4.592   0.153   2.505  1.00  0.00           H  
HETATM   64  H16 UNL     1      -4.008  -2.152   0.800  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.476   1.177  -2.424  1.00  0.00           H  
HETATM   66  H18 UNL     1      -3.481   1.784  -3.792  1.00  0.00           H  
HETATM   67  H19 UNL     1      -2.517   3.050  -2.945  1.00  0.00           H  
HETATM   68  H20 UNL     1      -4.260   2.820  -2.480  1.00  0.00           H  
HETATM   69  H21 UNL     1      -7.500  -0.110  -2.691  1.00  0.00           H  
HETATM   70  H22 UNL     1      -7.960   0.397  -0.985  1.00  0.00           H  
HETATM   71  H23 UNL     1      -8.015  -2.312  -2.269  1.00  0.00           H  
HETATM   72  H24 UNL     1      -9.335  -1.383  -1.467  1.00  0.00           H  
HETATM   73  H25 UNL     1      -8.680  -3.232   1.614  1.00  0.00           H  
HETATM   74  H26 UNL     1      -9.512  -3.758   0.064  1.00  0.00           H  
HETATM   75  H27 UNL     1      -9.787  -2.145   0.764  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.872   1.388  -0.131  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.320   3.111   0.215  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.469   2.649  -2.143  1.00  0.00           H  
HETATM   79  H31 UNL     1       0.786   3.042  -1.675  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.728   1.960  -3.932  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.109   0.852  -4.078  1.00  0.00           H  
HETATM   82  H34 UNL     1       0.390   0.218  -3.874  1.00  0.00           H  
HETATM   83  H35 UNL     1       3.283  -1.226  -2.184  1.00  0.00           H  
HETATM   84  H36 UNL     1       5.500   0.296   0.921  1.00  0.00           H  
HETATM   85  H37 UNL     1       7.395   1.781   1.516  1.00  0.00           H  
HETATM   86  H38 UNL     1       9.758   2.438   1.138  1.00  0.00           H  
HETATM   87  H39 UNL     1       9.747  -0.298  -1.418  1.00  0.00           H  
HETATM   88  H40 UNL     1       7.866  -1.725  -1.958  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   52
CONECT    5    6    6   53
CONECT    6    7   38
CONECT    7    8   54   55
CONECT    8    9   36   56
CONECT    9   10   18   18
CONECT   10   11   11   34
CONECT   11   12   57
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   58   59   60
CONECT   15   16   18
CONECT   16   17
CONECT   17   61   62   63
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   64
CONECT   22   23   23   32
CONECT   23   24   28
CONECT   24   25   25   65
CONECT   25   26
CONECT   26   27
CONECT   27   66   67   68
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   31   32
CONECT   31   73   74   75
CONECT   32   33   33
CONECT   34   35   76   77
CONECT   35   36   78   79
CONECT   36   37
CONECT   37   80   81   82
CONECT   38   39   39   83
CONECT   39   40
CONECT   40   41
CONECT   41   42   42   48
CONECT   42   43   84
CONECT   43   44   44   85
CONECT   44   45   47
CONECT   45   46   46   86
CONECT   47   48   48   87
CONECT   48   88
END

HMDB0041246
     RDKit          3D
Secoisotetrandrine
 88 93  0  0  0  0  0  0  0  0999 V2000
    5.1670   -2.5796    3.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -2.2686    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.0102    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -2.0663    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -1.8095    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -1.5129   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -1.2539   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.2057   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    0.6893   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    1.5814    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    1.9958    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    1.5497    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    1.9502    3.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    2.8523    4.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.6599    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    0.1852    2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.8931    2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    0.2268    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.6295    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -0.5071   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -1.3948    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -1.3641   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0629   -0.4427   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214    0.4582   -1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    0.4093   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    1.3324   -1.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.3106   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678   -0.3966   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2465   -1.6473   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350   -2.3216   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9972   -2.9328    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745   -2.3355    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -3.1781    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    2.0967   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    2.2693   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    1.0257   -2.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.9839   -3.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -1.4661   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -1.7134   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -1.6640   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389   -0.8090   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    0.1712    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    1.0100    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    0.8408    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8549    1.6741    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473    1.5193   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8213   -0.1380   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -0.9588   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -1.6385    3.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561   -2.9636    3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -3.3117    3.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354   -2.3002    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -1.8606    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -1.5980   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.8019   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.1789   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7721    1.5170    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    0.1532    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -2.1519    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    1.1774   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.7837   -3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    3.0504   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    2.8202   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997   -0.1101   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    0.3969   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0146   -2.3124   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3351   -1.3834   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6795   -3.2320    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5115   -3.7580    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7870   -2.1449    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    1.3884   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    3.1107    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    2.6495   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.0425   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.9596   -3.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.8523   -4.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    0.2181   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -1.2256   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    0.2963    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    1.7806    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579    2.4378    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7472   -0.2977   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657   -1.7255   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀N₂O₈

Average Molecular Weight

652.7328

Monoisotopic Molecular Weight

652.278466266

IUPAC Name

4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde

Traditional Name

4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde

CAS Registry Number

172924-26-4

SMILES

COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1

InChI Identifier

InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3

InChI Key

RMEYIAJCROYLDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Diphenylether
Diaryl ether
Isoquinolone
Tetrahydroisoquinoline
Anisole
Phenoxy compound
Benzaldehyde
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aralkylamine
Aryl-aldehyde
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Lactam
Carboxylic acid derivative
Ether
Azacycle
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Aldehyde
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041246)
Cell membrane (HMDB: HMDB0041246)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041246)

Source

Exogenous

Exogenous (HMDB: HMDB0041246)

Food

Food (HMDB: HMDB0041246)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041246)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041246)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0026 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0032 g/L	ALOGPS
logP	4.81	ALOGPS
logP	5.45	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.05 m³·mol⁻¹	ChemAxon
Polarizability	69.67 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.969	31661259
DarkChem	[M-H]-	243.011	31661259
DeepCCS	[M-2H]-	278.73	30932474
DeepCCS	[M+Na]+	253.259	30932474
AllCCS	[M+H]+	254.1	32859911
AllCCS	[M+H-H2O]+	253.0	32859911
AllCCS	[M+NH4]+	255.1	32859911
AllCCS	[M+Na]+	255.3	32859911
AllCCS	[M-H]-	240.9	32859911
AllCCS	[M+Na-2H]-	243.1	32859911
AllCCS	[M+HCOO]-	245.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Secoisotetrandrine	COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1	6868.3	Standard polar	33892256
Secoisotetrandrine	COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1	5213.9	Standard non polar	33892256
Secoisotetrandrine	COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1	5266.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 10V, Positive-QTOF	splash10-0udi-0100009000-baf0b78b94b1f91def0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 20V, Positive-QTOF	splash10-11bc-0451229000-5fd75b348a7e55d82fe2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 40V, Positive-QTOF	splash10-0ab9-1921102000-a53a8df96b0d60f520ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 10V, Negative-QTOF	splash10-0udi-0100009000-806ac9e0875795939f01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 20V, Negative-QTOF	splash10-0kmu-1310119000-6dc78d31530693d087d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 40V, Negative-QTOF	splash10-00di-1911200000-5b13bb24624e17372261	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 10V, Positive-QTOF	splash10-0udi-0000019000-9bd901a655e7e73e0b6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 20V, Positive-QTOF	splash10-00fr-1100529000-debd838480897c8e6aeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 40V, Positive-QTOF	splash10-0nmj-1200249000-a47bc0f118fc70b8fecc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 10V, Negative-QTOF	splash10-0udi-0000009000-a0fa0883b0dd99027c97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 20V, Negative-QTOF	splash10-0fkc-1200039000-92877a824921d7506504	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secoisotetrandrine 40V, Negative-QTOF	splash10-05fu-6301198000-415cf5ec1ac706ddcf9c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021154

KNApSAcK ID

C00057145

Chemspider ID

35015138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85174872

PDB ID

Not Available

ChEBI ID

169446

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890821

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Secoisotetrandrine (HMDB0041246)

MOL for HMDB0041246 (Secoisotetrandrine)

3D MOL for HMDB0041246 (Secoisotetrandrine)

3D SDF for HMDB0041246 (Secoisotetrandrine)

3D-SDF for HMDB0041246 (Secoisotetrandrine)

PDB for HMDB0041246 (Secoisotetrandrine)

3D PDB for HMDB0041246 (Secoisotetrandrine)

SMILES for HMDB0041246 (Secoisotetrandrine)

INCHI for HMDB0041246 (Secoisotetrandrine)

Structure for HMDB0041246 (Secoisotetrandrine)

3D Structure for HMDB0041246 (Secoisotetrandrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra