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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:42:12 UTC

Update Date

2021-09-26 23:00:53 UTC

HMDB ID

HMDB0249813

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cepharanthine

Description

NCGC00095194-01 belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. NCGC00095194-01 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cepharanthine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cepharanthine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241518322D          

 45 52  0  0  0  0            999 V2000
    8.7885   -2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885   -2.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1743   -2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7825   -1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   -1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1433    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
M  END

HMDB0249813
     RDKit          3D
Cepharanthine
 83 90  0  0  0  0  0  0  0  0999 V2000
    5.4305    3.7704   -2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    3.3770   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 83  1  0
M  END


  Mrv1533004241518322D          

 45 52  0  0  0  0            999 V2000
    8.7885   -2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3885   -2.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9284   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6382    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6003    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6698    0.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0249813

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC3=CC=C(CC4N(C)CCC5=CC6=C(OCO6)C(OC6=C(OC)C=C7CCN(C)C(CC(C=C1)=C2)C7=C6)=C45)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3

> <INCHI_KEY>
YVPXVXANRNDGTA-UHFFFAOYSA-N

> <FORMULA>
C37H38N2O6

> <MOLECULAR_WEIGHT>
606.719

> <EXACT_MASS>
606.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.12035168860088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),31,34,37-dodecaene

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
6.416838633666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.316392377787107

> <JCHEM_POLAR_SURFACE_AREA>
61.860000000000014

> <JCHEM_REFRACTIVITY>
172.95509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),31,34,37-dodecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249813
     RDKit          3D
Cepharanthine
 83 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      16.405  -5.078   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      17.525  -4.021   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      18.992  -4.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.127  -3.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.801  -1.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.019  -0.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.801   0.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.370   1.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.085   0.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.317  -1.364   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.135  -2.507   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.623  -3.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.052  -3.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.752  -1.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.310  -1.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.066  -2.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.365  -3.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.829  -4.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.883  -1.189   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.357   0.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.872   0.792   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.474   2.297   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.600   3.366   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.122   2.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.441   1.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.439   3.914   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.679   4.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.281   4.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.004   3.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.564   3.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.398   4.519   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.747   5.935   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.176   6.089   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.480   7.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.934   7.641   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.057   6.367   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      10.525   6.517   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.935   4.422   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.787   5.705   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.181   1.648   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.755  -0.268   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.278   0.169   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.468   2.702   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.960   3.083   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.784   1.782   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   27   37                                                  
CONECT   37   36                                                            
CONECT   38   31   39                                                       
CONECT   39   38                                                            
CONECT   40   30    9                                                       
CONECT   41   21   42                                                       
CONECT   42   41                                                            
CONECT   43    8   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    7                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

COMPND    HMDB0249813
HETATM    1  C1  UNL     1       5.430   3.770  -2.256  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.563   3.377  -1.261  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.415   2.021  -0.873  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.207   1.134  -1.573  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.067  -0.172  -1.196  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.196  -0.619  -0.177  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.428   0.298   0.495  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.550   1.616   0.129  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.860   2.733   0.658  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.411   2.836   0.776  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.620   3.251  -0.246  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.782   3.295  -0.029  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.391   2.943   1.159  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.584   2.528   2.192  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.817   2.490   1.956  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.903   2.933   1.346  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.402   1.496   1.031  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.299   1.170  -0.413  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.296   1.692  -1.189  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.351   1.514  -2.583  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.335   0.776  -3.131  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.328   0.246  -2.349  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.232   0.396  -0.962  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.272  -0.112  -0.208  1.00  0.00           O  
HETATM   25  C22 UNL     1      -0.304  -0.979   0.204  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.858  -1.325  -0.530  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.755  -2.213  -0.019  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.536  -2.791   1.252  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.414  -2.473   1.992  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.467  -1.580   1.444  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.578  -1.333   2.291  1.00  0.00           O  
HETATM   32  C28 UNL     1      -1.754  -1.935   3.540  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.480  -3.738   1.911  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.360  -4.511   1.012  1.00  0.00           C  
HETATM   35  N1  UNL     1       3.139  -4.219  -0.352  1.00  0.00           N  
HETATM   36  C31 UNL     1       2.031  -4.953  -0.925  1.00  0.00           C  
HETATM   37  C32 UNL     1       3.001  -2.781  -0.611  1.00  0.00           C  
HETATM   38  C33 UNL     1       4.241  -2.105  -0.036  1.00  0.00           C  
HETATM   39  O5  UNL     1      -1.537  -0.411  -3.331  1.00  0.00           O  
HETATM   40  C34 UNL     1      -2.348  -0.765  -4.427  1.00  0.00           C  
HETATM   41  O6  UNL     1      -3.134   0.439  -4.491  1.00  0.00           O  
HETATM   42  C35 UNL     1      -5.418   2.494  -0.633  1.00  0.00           C  
HETATM   43  C36 UNL     1      -5.732   2.068   0.740  1.00  0.00           C  
HETATM   44  N2  UNL     1      -4.745   1.454   1.522  1.00  0.00           N  
HETATM   45  C37 UNL     1      -5.155   0.221   2.109  1.00  0.00           C  
HETATM   46  H1  UNL     1       5.217   3.350  -3.266  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.469   3.431  -1.992  1.00  0.00           H  
HETATM   48  H3  UNL     1       5.440   4.869  -2.333  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.882   1.455  -2.355  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.697  -0.897  -1.752  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.739   0.004   1.365  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.936   3.593  -1.279  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.215   3.649  -1.005  1.00  0.00           H  
HETATM   54  H9  UNL     1      -0.795   2.185   3.251  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.313   2.144   2.908  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.301   3.313   2.291  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.498   3.563   0.665  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.849   0.799   1.688  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.137   1.929  -3.176  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.990  -0.785  -1.536  1.00  0.00           H  
HETATM   61  H16 UNL     1       0.262  -2.932   2.976  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.969  -1.596   4.241  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.714  -3.060   3.463  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.788  -1.643   3.882  1.00  0.00           H  
HETATM   65  H20 UNL     1       1.863  -4.429   2.556  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.118  -3.172   2.644  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.116  -5.613   1.136  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.448  -4.484   1.308  1.00  0.00           H  
HETATM   69  H24 UNL     1       2.034  -5.990  -0.564  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.124  -4.919  -2.041  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.062  -4.474  -0.677  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.097  -2.780  -1.723  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.060  -2.546  -0.699  1.00  0.00           H  
HETATM   74  H29 UNL     1       4.567  -2.503   0.939  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.769  -0.941  -5.331  1.00  0.00           H  
HETATM   76  H31 UNL     1      -2.984  -1.625  -4.145  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.292   3.586  -0.801  1.00  0.00           H  
HETATM   78  H33 UNL     1      -6.356   2.289  -1.261  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.608   1.348   0.691  1.00  0.00           H  
HETATM   80  H35 UNL     1      -6.205   2.943   1.301  1.00  0.00           H  
HETATM   81  H36 UNL     1      -4.971   0.298   3.216  1.00  0.00           H  
HETATM   82  H37 UNL     1      -4.739  -0.678   1.656  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.278   0.143   2.023  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7   38
CONECT    7    8    8   51
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   52
CONECT   12   13   13   53
CONECT   13   14   16
CONECT   14   15   15   54
CONECT   15   55
CONECT   16   17   56   57
CONECT   17   18   44   58
CONECT   18   19   23   23
CONECT   19   20   20   42
CONECT   20   21   59
CONECT   21   22   22   41
CONECT   22   23   39
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   60
CONECT   27   28   28   37
CONECT   28   29   33
CONECT   29   30   30   61
CONECT   30   31
CONECT   31   32
CONECT   32   62   63   64
CONECT   33   34   65   66
CONECT   34   35   67   68
CONECT   35   36   37
CONECT   36   69   70   71
CONECT   37   38   72
CONECT   38   73   74
CONECT   39   40
CONECT   40   41   75   76
CONECT   42   43   77   78
CONECT   43   44   79   80
CONECT   44   45
CONECT   45   81   82   83
END

HMDB0249813
     RDKit          3D
Cepharanthine
 83 90  0  0  0  0  0  0  0  0999 V2000
    5.4305    3.7704   -2.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    3.3770   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    2.0206   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    1.1338   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673   -0.1725   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.6188   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    0.2976    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.6157    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    2.7326    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    2.8356    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    3.2513   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    3.2953   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.9430    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.5284    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.4898    1.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    2.9326    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    1.4962    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    1.1699   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.6924   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    1.5139   -2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.7756   -3.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    0.2464   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.3962   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.1123   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -0.9789    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -1.3248   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -2.2126   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -2.7910    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -2.4726    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665   -1.5800    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -1.3332    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.9346    3.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -3.7378    1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -4.5109    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -4.2189   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -4.9529   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -2.7810   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414   -2.1049   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.4106   -3.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -0.7650   -4.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    0.4392   -4.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181    2.4940   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322    2.0682    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    1.4541    1.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.2206    2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    3.3501   -3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    3.4309   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    4.8695   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.4549   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -0.8973   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.0043    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    3.5934   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    3.6487   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    2.1850    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    2.1436    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    3.3131    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    3.5626    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    0.7990    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    1.9285   -3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.7849   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -2.9320    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -1.5960    4.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -3.0603    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.6429    3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -4.4289    2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -3.1721    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -5.6127    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -4.4840    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -5.9901   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -4.9192   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -4.4742   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -2.7802   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -2.5461   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -2.5028    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.9407   -5.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.6250   -4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919    3.5858   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    2.2893   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.3478    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055    2.9426    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    0.2977    3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393   -0.6783    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2785    0.1433    2.0229 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

C₃₇H₃₈N₂O₆

Average Molecular Weight

606.719

Monoisotopic Molecular Weight

606.272986952

IUPAC Name

22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2¹⁶,¹⁹.1³,¹⁰.1²¹,²⁵.0⁴,⁸.0³¹,³⁵.0¹⁴,³⁹]nonatriaconta-1(33),3(39),4(8),9,16,18,21,23,25(36),31,34,37-dodecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2OC3=CC=C(CC4N(C)CCC5=CC6=C(OCO6)C(OC6=C(OC)C=C7CCN(C)C(CC(C=C1)=C2)C7=C6)=C45)C=C3

InChI Identifier

InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3

InChI Key

YVPXVXANRNDGTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Diaryl ether
Tetrahydroisoquinoline
Benzodioxole
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.31	ALOGPS
logP	6.42	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	8.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	172.96 m³·mol⁻¹	ChemAxon
Polarizability	66.12 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	276.648	30932474
DeepCCS	[M+Na]+	251.174	30932474
AllCCS	[M+H]+	247.1	32859911
AllCCS	[M+H-H2O]+	246.2	32859911
AllCCS	[M+NH4]+	248.0	32859911
AllCCS	[M+Na]+	248.3	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cepharanthine	COC1=C2OC3=CC=C(CC4N(C)CCC5=CC6=C(OCO6)C(OC6=C(OC)C=C7CCN(C)C(CC(C=C1)=C2)C7=C6)=C45)C=C3	5858.0	Standard polar	33892256
Cepharanthine	COC1=C2OC3=CC=C(CC4N(C)CCC5=CC6=C(OCO6)C(OC6=C(OC)C=C7CCN(C)C(CC(C=C1)=C2)C7=C6)=C45)C=C3	4662.4	Standard non polar	33892256
Cepharanthine	COC1=C2OC3=CC=C(CC4N(C)CCC5=CC6=C(OCO6)C(OC6=C(OC)C=C7CCN(C)C(CC(C=C1)=C2)C7=C6)=C45)C=C3	4615.3	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 - Cepharanthine 10V, Positive-QTOF	splash10-0a4i-0000009000-767c8eb089035d8eabe7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepharanthine 20V, Positive-QTOF	splash10-0a4i-0000059000-c089d225169d564c1082	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepharanthine 40V, Positive-QTOF	splash10-01tc-1000090000-487d0ee1530259b8fda5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepharanthine 10V, Negative-QTOF	splash10-0a4i-0000009000-2fbcffe0e48993f0c2d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepharanthine 20V, Negative-QTOF	splash10-0pk9-1000098000-ff1f35af068613458e0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cepharanthine 40V, Negative-QTOF	splash10-0udr-0000094000-4c5404afcc5430e00066	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

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

360849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cepharanthine (HMDB0249813)

MOL for HMDB0249813 (Cepharanthine)

3D MOL for HMDB0249813 (Cepharanthine)

3D SDF for HMDB0249813 (Cepharanthine)

3D-SDF for HMDB0249813 (Cepharanthine)

PDB for HMDB0249813 (Cepharanthine)

3D PDB for HMDB0249813 (Cepharanthine)

SMILES for HMDB0249813 (Cepharanthine)

INCHI for HMDB0249813 (Cepharanthine)

Structure for HMDB0249813 (Cepharanthine)

3D Structure for HMDB0249813 (Cepharanthine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra