NP-MRD: Showing NP-Card for Isothalictrine (NP0076698)

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Record Information

Version

2.0

Created at

2022-04-28 21:53:27 UTC

Updated at

2022-04-28 21:53:27 UTC

NP-MRD ID

NP0076698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isothalictrine

Description

(1R)-1-{[5-({6-[(2,3-dimethoxyphenyl)methyl]-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 belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Isothalictrine is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on (1R)-1-{[5-({6-[(2,3-dimethoxyphenyl)methyl]-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223532D          

 53 59  0  0  1  0            999 V2000
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -11.1375    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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  3  4  1  0  0  0  0
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 12 17  1  0  0  0  0
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 13 20  1  0  0  0  0
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  3 22  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 38 43  1  0  0  0  0
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 26 45  1  0  0  0  0
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  2 51  1  0  0  0  0
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 52 53  1  0  0  0  0
  1 53  1  0  0  0  0
M  END

     RDKit          3D

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  8  3  1  0
 47 13  1  0
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 31 75  1  0
 31 76  1  0
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 51 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  0
 52 95  1  0
 53 96  1  0
 53 97  1  0
M  END


  Mrv1652304282223532D          

 53 59  0  0  1  0            999 V2000
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -6.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -6.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -7.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 31 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 25 47  1  0  0  0  0
 47 48  1  0  0  0  0
 24 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  1 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC(OC3=C4OCOC4=C4C=CN=C(CC5=C(OC)C(OC)=CC=C5)C4=C3)=C(OC)C(OC)=C1OC)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C41H44N2O10/c1-43-15-13-23-18-32(45-3)33(46-4)20-27(23)30(43)17-25-19-34(39(49-7)41(50-8)37(25)48-6)53-35-21-28-26(38-40(35)52-22-51-38)12-14-42-29(28)16-24-10-9-11-31(44-2)36(24)47-5/h9-12,14,18-21,30H,13,15-17,22H2,1-8H3/t30-/m1/s1

> <INCHI_KEY>
ZMOQZKRVYQLURK-SSEXGKCCSA-N

> <FORMULA>
C41H44N2O10

> <MOLECULAR_WEIGHT>
724.807

> <EXACT_MASS>
724.299595625

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.62126160425261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{[5-({6-[(2,3-dimethoxyphenyl)methyl]-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

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.784768590999997

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.538696892860291

> <JCHEM_POLAR_SURFACE_AREA>
108.43000000000002

> <JCHEM_REFRACTIVITY>
197.8048999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[5-({6-[(2,3-dimethoxyphenyl)methyl]-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                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.336 -19.250   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.322 -12.354   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.854 -12.193   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.480 -13.600   0.000  0.00  0.00           O+0
CONECT    1    2    6   53                                                  
CONECT    2    1    3   51                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20   13   21                                                       
CONECT   21   20                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   31                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38   44                                                       
CONECT   44   43                                                            
CONECT   45   26   46                                                       
CONECT   46   45                                                            
CONECT   47   25   48                                                       
CONECT   48   47                                                            
CONECT   49   24   50                                                       
CONECT   50   49                                                            
CONECT   51    2   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    1                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄N₂O₁₀

Average Mass

724.8070 Da

Monoisotopic Mass

724.29960 Da

IUPAC Name

(1R)-1-{[5-({6-[(2,3-dimethoxyphenyl)methyl]-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

(1R)-1-{[5-({6-[(2,3-dimethoxyphenyl)methyl]-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=CC2=C(C=C1OC)[C@@H](CC1=CC(OC3=C4OCOC4=C4C=CN=C(CC5=C(OC)C(OC)=CC=C5)C4=C3)=C(OC)C(OC)=C1OC)N(C)CC2

InChI Identifier

InChI=1S/C41H44N2O10/c1-43-15-13-23-18-32(45-3)33(46-4)20-27(23)30(43)17-25-19-34(39(49-7)41(50-8)37(25)48-6)53-35-21-28-26(38-40(35)52-22-51-38)12-14-42-29(28)16-24-10-9-11-31(44-2)36(24)47-5/h9-12,14,18-21,30H,13,15-17,22H2,1-8H3/t30-/m1/s1

InChI Key

ZMOQZKRVYQLURK-SSEXGKCCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Plant	KNApSAcK

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
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	5.07	ALOGPS
logP	5.78	ChemAxon
logS	-5.3	ALOGPS
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	13	ChemAxon
Refractivity	197.8 m³·mol⁻¹	ChemAxon
Polarizability	77.62 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

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

163106912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isothalictrine (NP0076698)

MOL for NP0076698 (Isothalictrine)

3D MOL for NP0076698 (Isothalictrine)

3D SDF for NP0076698 (Isothalictrine)

3D-SDF for NP0076698 (Isothalictrine)

PDB for NP0076698 (Isothalictrine)

3D PDB for NP0076698 (Isothalictrine)

SMILES for NP0076698 (Isothalictrine)

INCHI for NP0076698 (Isothalictrine)

Structure for NP0076698 (Isothalictrine)

3D Structure for NP0076698 (Isothalictrine)