NP-MRD: Showing NP-Card for 1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline (NP0251961)

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Record Information

Version

2.0

Created at

2022-09-07 15:19:17 UTC

Updated at

2022-09-07 15:19:17 UTC

NP-MRD ID

NP0251961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline

Description

Isothalictrine, also known as it3, alkaloid, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on Isothalictrine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217192D          

 52 58  0  0  0  0            999 V2000
   -0.0864   -5.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0836   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
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M  END

     RDKit          3D

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 52 93  1  0
 52 94  1  0
 44 88  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 29 71  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 22 64  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
 47 89  1  0
 47 90  1  0
 10 59  1  0
  9 58  1  0
M  END


  Mrv1652309072217192D          

 52 58  0  0  0  0            999 V2000
   -0.0864   -5.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -4.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -2.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1119    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    1.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -2.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758   -4.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -4.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -3.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -2.3563    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 18 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 16 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 44  2  0  0  0  0
 44 45  1  0  0  0  0
  7 45  2  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 12 48  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1=C2C=C(OC3=CC(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)=C(OC)C(OC)=C3OC)C3=C(OCO3)C2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42N2O10/c1-42-14-12-22-16-31(45-4)32(46-5)19-26(22)28(42)15-24-18-33(38(48-7)40(49-8)36(24)47-6)52-34-20-27-25(37-39(34)51-21-50-37)11-13-41-35(27)23-9-10-29(43-2)30(17-23)44-3/h9-11,13,16-20,28H,12,14-15,21H2,1-8H3

> <INCHI_KEY>
BTNBYVSAAQKJQG-UHFFFAOYSA-N

> <FORMULA>
C40H42N2O10

> <MOLECULAR_WEIGHT>
710.78

> <EXACT_MASS>
710.28394556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.99015902735032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(5-{[6-(3,4-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_LOGP>
5.852134289999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.538161362821991

> <JCHEM_POLAR_SURFACE_AREA>
108.43000000000002

> <JCHEM_REFRACTIVITY>
193.2556999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(5-{[6-(3,4-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.161  -9.634   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.973  -8.325   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.245  -6.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.295  -6.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.023  -5.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.211  -4.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.939  -2.897   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.128  -1.588   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.856  -0.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.395  -0.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207  -1.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.746  -1.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.557  -2.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.829  -4.110   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.640  -5.419   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.180  -5.371   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.908  -4.014   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.447  -3.966   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.175  -2.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.714  -2.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.442  -1.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.631   0.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.359   1.463   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.548   2.772   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.276   4.129   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.898   1.511   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.626   2.868   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.815   4.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.709   0.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.981  -1.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.793  -2.464   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.065  -3.821   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.525  -3.869   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.734  -5.395   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.258  -5.275   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.797  -5.226   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.609  -6.535   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.530  -6.632   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.341  -7.941   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.613  -9.298   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.991  -6.680   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.263  -8.037   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.724  -8.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.290  -4.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.479  -2.849   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.053  -2.386   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.166  -0.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.740  -0.268   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.328  -4.302   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.056  -5.659   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.595  -5.707   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.406  -4.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   20   34                                                  
CONECT   34   33                                                            
CONECT   35   18   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   16   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   14   45                                                       
CONECT   45   44    7   11                                                  
CONECT   46   13   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   12                                                       
CONECT   49    6   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
It3, alkaloid	MeSH

Chemical Formula

C₄₀H₄₂N₂O₁₀

Average Mass

710.7800 Da

Monoisotopic Mass

710.28395 Da

IUPAC Name

1-[(5-{[6-(3,4-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

Traditional Name

1-[(5-{[6-(3,4-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1=C2C=C(OC3=CC(CC4N(C)CCC5=CC(OC)=C(OC)C=C45)=C(OC)C(OC)=C3OC)C3=C(OCO3)C2=CC=N1

InChI Identifier

InChI=1S/C40H42N2O10/c1-42-14-12-22-16-31(45-4)32(46-5)19-26(22)28(42)15-24-18-33(38(48-7)40(49-8)36(24)47-6)52-34-20-27-25(37-39(34)51-21-50-37)11-13-41-35(27)23-9-10-29(43-2)30(17-23)44-3/h9-11,13,16-20,28H,12,14-15,21H2,1-8H3

InChI Key

BTNBYVSAAQKJQG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isopyrum thalictroides	LOTUS Database	35616633

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
2-phenylpyridine
Diaryl ether
O-dimethoxybenzene
Dimethoxybenzene
Tetrahydroisoquinoline
Benzodioxole
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.85	ChemAxon
pKa (Strongest Basic)	7.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	193.26 m³·mol⁻¹	ChemAxon
Polarizability	75.99 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039458

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

100981233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline (NP0251961)

MOL for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D MOL for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D SDF for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D-SDF for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

PDB for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D PDB for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

SMILES for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

INCHI for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

Structure for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)

3D Structure for NP0251961 (1-[(5-{[6-(3,4-dimethoxyphenyl)-2h-[1,3]dioxolo[4,5-f]isoquinolin-4-yl]oxy}-2,3,4-trimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinoline)