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Showing metabocard for Daurisoline (HMDB0250882)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:02:17 UTC
Update Date2021-09-26 23:02:35 UTC
HMDB IDHMDB0250882
Secondary Accession NumbersNone
Metabolite Identification
Common NameDaurisoline
Description(-)-daurisoline belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached (-)-daurisoline is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Daurisoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daurisoline 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250882 (Daurisoline)

  Mrv1533004171519132D          

 45 50  0  0  0  0            999 V2000
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0250882 (Daurisoline)

HMDB0250882
     RDKit          3D
Daurisoline
 87 92  0  0  0  0  0  0  0  0999 V2000
   10.3734    3.7081   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0250882 (Daurisoline)

  Mrv1533004171519132D          

 45 50  0  0  0  0            999 V2000
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 37 38  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250882

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3

> <INCHI_KEY>
BURJAQFYNVMZDV-UHFFFAOYSA-N

> <FORMULA>
C37H42N2O6

> <MOLECULAR_WEIGHT>
610.751

> <EXACT_MASS>
610.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.65775548256465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.913359112035841

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.140697842836659

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.822494433775606

> <JCHEM_PKA_STRONGEST_BASIC>
8.159424351051364

> <JCHEM_POLAR_SURFACE_AREA>
83.86000000000001

> <JCHEM_REFRACTIVITY>
177.43039999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250882 (Daurisoline)

HMDB0250882
     RDKit          3D
Daurisoline
 87 92  0  0  0  0  0  0  0  0999 V2000
   10.3734    3.7081   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2350    1.8104   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    0.8818   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.2601    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.4768    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    0.4621    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281    0.2208    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.1990    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -0.8583    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.7409    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8812   -0.2843    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -1.4629    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0250882 (Daurisoline)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      20.005 -11.550   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      28.007 -19.250   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      33.342 -23.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      30.675 -25.410   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   24   29                                                  
CONECT   39   22   40                                                       
CONECT   40   39   19                                                       
CONECT   41   17   12                                                       
CONECT   42   10    5   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END
Download

3D PDB for HMDB0250882 (Daurisoline)

COMPND    HMDB0250882
HETATM    1  C1  UNL     1      10.373   3.708  -0.359  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.358   2.510   0.395  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.331   1.591   0.356  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.235   1.810  -0.452  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.226   0.882  -0.477  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.300  -0.260   0.294  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.397  -0.477   1.101  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.422   0.462   1.129  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.528   0.221   1.958  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.157  -1.199   0.199  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.138  -0.858   1.264  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.967  -1.741   1.238  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.931  -2.922   1.968  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.846  -3.745   1.946  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.697  -3.450   1.184  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.649  -4.344   1.222  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.716  -2.288   0.459  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.679  -1.863  -0.330  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.603  -1.515  -0.032  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.685  -2.310  -0.323  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.982  -1.928  -0.006  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.242  -0.717   0.623  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.663  -0.397   0.927  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.239   0.274  -0.310  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.654   0.651  -0.151  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.681  -0.286  -0.184  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.005   0.083  -0.039  1.00  0.00           C  
HETATM   28  O5  UNL     1     -10.006  -0.865  -0.072  1.00  0.00           O  
HETATM   29  C24 UNL     1      -9.695  -2.233  -0.252  1.00  0.00           C  
HETATM   30  C25 UNL     1      -9.357   1.404   0.142  1.00  0.00           C  
HETATM   31  O6  UNL     1     -10.703   1.777   0.288  1.00  0.00           O  
HETATM   32  C26 UNL     1     -11.024   3.165   0.472  1.00  0.00           C  
HETATM   33  C27 UNL     1      -8.339   2.332   0.173  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.996   1.962   0.029  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.912   2.970   0.077  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.823   2.604  -0.857  1.00  0.00           C  
HETATM   37  N1  UNL     1      -4.380   1.263  -0.854  1.00  0.00           N  
HETATM   38  C31 UNL     1      -3.753   0.857  -2.100  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.175   0.071   0.913  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.881  -0.284   0.609  1.00  0.00           C  
HETATM   41  C34 UNL     1       2.851  -1.463   0.505  1.00  0.00           C  
HETATM   42  N2  UNL     1       5.618  -1.371  -1.101  1.00  0.00           N  
HETATM   43  C35 UNL     1       6.365  -2.430  -1.779  1.00  0.00           C  
HETATM   44  C36 UNL     1       5.538  -0.226  -1.919  1.00  0.00           C  
HETATM   45  C37 UNL     1       6.018   1.050  -1.326  1.00  0.00           C  
HETATM   46  H1  UNL     1      10.721   3.521  -1.386  1.00  0.00           H  
HETATM   47  H2  UNL     1       9.373   4.187  -0.427  1.00  0.00           H  
HETATM   48  H3  UNL     1      11.109   4.406   0.125  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.138   2.701  -1.076  1.00  0.00           H  
HETATM   50  H5  UNL     1       8.442  -1.385   1.701  1.00  0.00           H  
HETATM   51  H6  UNL     1      11.271   0.897   1.975  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.578  -2.200   0.516  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.665  -1.014   2.246  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.818   0.189   1.242  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.827  -3.129   2.552  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.822  -4.658   2.513  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.213  -4.332   0.796  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.557  -3.269  -0.824  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.784  -2.603  -0.261  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.178  -1.360   1.131  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.760   0.221   1.832  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.247  -0.573  -1.077  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.387  -1.327  -0.330  1.00  0.00           H  
HETATM   64  H19 UNL     1     -10.624  -2.797  -0.473  1.00  0.00           H  
HETATM   65  H20 UNL     1      -9.002  -2.360  -1.091  1.00  0.00           H  
HETATM   66  H21 UNL     1      -9.279  -2.674   0.699  1.00  0.00           H  
HETATM   67  H22 UNL     1     -10.546   3.486   1.406  1.00  0.00           H  
HETATM   68  H23 UNL     1     -10.555   3.763  -0.361  1.00  0.00           H  
HETATM   69  H24 UNL     1     -12.095   3.341   0.399  1.00  0.00           H  
HETATM   70  H25 UNL     1      -8.576   3.388   0.312  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.349   3.947  -0.281  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.568   3.157   1.121  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.941   3.272  -0.710  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.187   2.840  -1.899  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.265  -0.070  -2.433  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.822   1.656  -2.881  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.691   0.648  -1.874  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.379   1.022   1.410  1.00  0.00           H  
HETATM   79  H34 UNL     1      -0.034   0.351   0.843  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.862  -0.534  -0.077  1.00  0.00           H  
HETATM   81  H36 UNL     1       6.021  -2.588  -2.810  1.00  0.00           H  
HETATM   82  H37 UNL     1       7.423  -2.068  -1.840  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.377  -3.368  -1.185  1.00  0.00           H  
HETATM   84  H39 UNL     1       4.456  -0.081  -2.194  1.00  0.00           H  
HETATM   85  H40 UNL     1       6.063  -0.410  -2.905  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.326   1.727  -2.175  1.00  0.00           H  
HETATM   87  H42 UNL     1       5.206   1.603  -0.811  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   45
CONECT    6    7   10
CONECT    7    8    8   50
CONECT    8    9
CONECT    9   51
CONECT   10   11   42   52
CONECT   11   12   53   54
CONECT   12   13   13   41
CONECT   13   14   55
CONECT   14   15   15   56
CONECT   15   16   17
CONECT   16   57
CONECT   17   18   41   41
CONECT   18   19
CONECT   19   20   20   40
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   39
CONECT   23   24   60   61
CONECT   24   25   37   62
CONECT   25   26   26   34
CONECT   26   27   63
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   64   65   66
CONECT   30   31   33
CONECT   31   32
CONECT   32   67   68   69
CONECT   33   34   34   70
CONECT   34   35
CONECT   35   36   71   72
CONECT   36   37   73   74
CONECT   37   38
CONECT   38   75   76   77
CONECT   39   40   40   78
CONECT   40   79
CONECT   41   80
CONECT   42   43   44
CONECT   43   81   82   83
CONECT   44   45   84   85
CONECT   45   86   87
END
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SMILES for HMDB0250882 (Daurisoline)

COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2
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INCHI for HMDB0250882 (Daurisoline)

InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC37H42N2O6
Average Molecular Weight610.751
Monoisotopic Molecular Weight610.30428708
IUPAC Name1-[(3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Traditional Name1-[(3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}-4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)C=C3)=C1)N(C)CC2
InChI Identifier
InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3
InChI KeyBURJAQFYNVMZDV-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Oxyneolignan skeleton
  • Diphenylether
  • Diaryl ether
  • Tetrahydroisoquinoline
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Azacycle
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13895814
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]