NP-MRD: Showing NP-Card for (1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol (NP0241824)

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Record Information

Version

2.0

Created at

2022-09-07 01:59:38 UTC

Updated at

2022-09-07 01:59:39 UTC

NP-MRD ID

NP0241824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol

Description

Thalistine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol is found in Thalictrum atriplex and Thalictrum minus. (1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol was first documented in 2005 (PMID: 16308195). Based on a literature review very few articles have been published on thalistine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203592D          

 49 55  0  0  1  0            999 V2000
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1287   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -1.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2125   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4348   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  9 19  1  0  0  0  0
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  8 22  1  0  0  0  0
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M  END

     RDKit          3D

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 29 75  1  0
 28 74  1  0
 24 73  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
 23 70  1  0
 23 71  1  0
 23 72  1  0
 21 68  1  0
 21 69  1  0
 20 66  1  0
 20 67  1  0
 18 65  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 10 58  1  0
  5 54  1  0
  4 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 49 93  1  0
 48 92  1  0
 34 79  1  0
M  END


  Mrv1652309072203592D          

 49 55  0  0  1  0            999 V2000
   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1678   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -1.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2125   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425   -4.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -4.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617   -1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -1.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8170   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.0207    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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 38 47  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  2  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=C2CCN(C)[C@@H](CC3=CC=C(OC4=CC(C[C@@H]5N(C)CCC6=C(O)C(OC)=C(OC)C=C56)=CC=C4OC)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N2O8/c1-40-15-13-26-28(20-34(44-4)38(46-6)36(26)42)31(40)18-24-9-12-32(43-3)33(19-24)49-25-10-7-23(8-11-25)17-30-29-21-35(45-5)39-37(47-22-48-39)27(29)14-16-41(30)2/h7-12,19-21,30-31,42H,13-18,22H2,1-6H3/t30-,31-/m0/s1

> <INCHI_KEY>
OLUBXTYZCRTRJK-CONSDPRKSA-N

> <FORMULA>
C39H44N2O8

> <MOLECULAR_WEIGHT>
668.787

> <EXACT_MASS>
668.309766385

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.9441528675651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinolin-5-ol

> <JCHEM_LOGP>
6.270889413666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092918468567564

> <JCHEM_PKA_STRONGEST_BASIC>
8.103137547706378

> <JCHEM_POLAR_SURFACE_AREA>
91.32000000000001

> <JCHEM_REFRACTIVITY>
187.67959999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol

> <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      -2.762  -2.705   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.490  -1.348   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.029  -1.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.840  -2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.379  -2.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.107  -1.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.647  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.458  -2.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.730  -3.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.191  -3.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.463  -5.226   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.923  -5.275   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.195  -6.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.274  -6.535   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.546  -7.893   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.357  -9.202   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.813  -6.487   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.624  -7.796   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.541  -5.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.080  -5.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.808  -3.725   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -11.997  -2.416   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -12.725  -1.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.296   0.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.757   0.058   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.946   1.367   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.406   1.318   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.595   2.627   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.056   2.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.328   1.222   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.211   1.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.939  -0.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.479  -0.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.290   1.078   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.829   1.030   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.640   2.339   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.180   2.291   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.557  -0.327   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.746  -1.636   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.207  -1.588   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.395  -2.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.856  -2.849   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.128  -1.492   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -0.411  -1.444   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.740  -2.812   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.166  -2.230   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.053  -0.694   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.139  -0.087   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.678  -0.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   47                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   33   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   32   44                                                  
CONECT   44   43                                                            
CONECT   45   39   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   38                                                       
CONECT   48   30   49                                                       
CONECT   49   48   27                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄N₂O₈

Average Mass

668.7870 Da

Monoisotopic Mass

668.30977 Da

IUPAC Name

(1S)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,7H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinolin-5-ol

Traditional Name

(1S)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6S)-4-methoxy-7-methyl-2H,6H,8H,9H-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=C2CCN(C)[C@@H](CC3=CC=C(OC4=CC(C[C@@H]5N(C)CCC6=C(O)C(OC)=C(OC)C=C56)=CC=C4OC)C=C3)C2=C1

InChI Identifier

InChI=1S/C39H44N2O8/c1-40-15-13-26-28(20-34(44-4)38(46-6)36(26)42)31(40)18-24-9-12-32(43-3)33(19-24)49-25-10-7-23(8-11-25)17-30-29-21-35(45-5)39-37(47-22-48-39)27(29)14-16-41(30)2/h7-12,19-21,30-31,42H,13-18,22H2,1-6H3/t30-,31-/m0/s1

InChI Key

OLUBXTYZCRTRJK-CONSDPRKSA-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
Thalictrum atriplex	LOTUS Database	35616633
Thalictrum minus	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
Oxyneolignan skeleton
Diphenylether
Diaryl ether
Tetrahydroisoquinoline
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Acetal
Ether
Azacycle
Oxacycle
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organic nitrogen compound
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	6.27	ChemAxon
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	8.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.32 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	187.68 m³·mol⁻¹	ChemAxon
Polarizability	73.94 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

Not Available

Chemspider ID

137877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao GY, Chen SB, Chen SL, Wang LW, Xiao PG: Novel dimeric alkaloids from the roots of Thalictrum atriplex. J Asian Nat Prod Res. 2005 Dec;7(6):805-9. doi: 10.1080/1028602042000204117. [PubMed:16308195 ]
LOTUS database [Link]

Showing NP-Card for (1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol (NP0241824)

MOL for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

3D MOL for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

3D SDF for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

3D-SDF for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

PDB for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

3D PDB for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

SMILES for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

INCHI for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

Structure for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)

3D Structure for NP0241824 ((1s)-6,7-dimethoxy-1-{[4-methoxy-3-(4-{[(6s)-4-methoxy-7-methyl-2h,6h,8h,9h-[1,3]dioxolo[4,5-f]isoquinolin-6-yl]methyl}phenoxy)phenyl]methyl}-2-methyl-3,4-dihydro-1h-isoquinolin-5-ol)