NP-MRD: Showing NP-Card for 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol (NP0150330)

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Record Information

Version

2.0

Created at

2022-09-02 06:23:39 UTC

Updated at

2022-09-02 06:23:39 UTC

NP-MRD ID

NP0150330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol

Description

Dauricine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol is found in Menispermum dauricum. 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol was first documented in 2021 (PMID: 34925018). Based on a literature review a small amount of articles have been published on Dauricine (PMID: 35264956) (PMID: 34779313) (PMID: 35834753) (PMID: 35494316).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208232D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022208232D          

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   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  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  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  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
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC3=CC(C[C@H]4N(C)CCC5=CC(OC)=C(OC)C=C45)=CC=C3O)C=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m0/s1

> <INCHI_KEY>
AQASRZOCERRGBL-AJQTZOPKSA-N

> <FORMULA>
C38H44N2O6

> <MOLECULAR_WEIGHT>
624.778

> <EXACT_MASS>
624.319937145

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.72225156516906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
6.043737070490299

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.925060339044489

> <JCHEM_PKA_STRONGEST_BASIC>
8.333132796397564

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
181.91269999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   22   36                                                  
CONECT   36   35                                                            
CONECT   37   20   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   18   40                                                  
CONECT   40   39                                                            
CONECT   41   16   42                                                       
CONECT   42   41   13                                                       
CONECT   43   11   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
4-((1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)-2-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenol	MeSH
Dauricine monohydrochloride	MeSH

Chemical Formula

C₃₈H₄₄N₂O₆

Average Mass

624.7780 Da

Monoisotopic Mass

624.31994 Da

IUPAC Name

4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol

Traditional Name

4-{[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-(4-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)phenol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC3=CC(C[C@H]4N(C)CCC5=CC(OC)=C(OC)C=C45)=CC=C3O)C=C1)N(C)CC2

InChI Identifier

InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m0/s1

InChI Key

AQASRZOCERRGBL-AJQTZOPKSA-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
Menispermum dauricum	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
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 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	5.97	ALOGPS
logP	6.04	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	8.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.91 m³·mol⁻¹	ChemAxon
Polarizability	70.72 Å³	ChemAxon
Number of Rings	6	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

C00001845

Chemspider ID

24534094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dauricine

METLIN ID

Not Available

PubChem Compound

24721429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei W, Cao T, Pathak JL, Liu X, Mao T, Watanabe N, Li X, Zhang M, Li J: Apigenin, a Single Active Component of Herbal Extract, Alleviates Xerostomia via ERalpha-Mediated Upregulation of AQP5 Activation. Front Pharmacol. 2022 Feb 21;13:818116. doi: 10.3389/fphar.2022.818116. eCollection 2022. [PubMed:35264956 ]
Hu J, Chen R, An J, Wang Y, Liang M, Huang K: Dauricine Attenuates Vascular Endothelial Inflammation Through Inhibiting NF-kappaB Pathway. Front Pharmacol. 2021 Dec 1;12:758962. doi: 10.3389/fphar.2021.758962. eCollection 2021. [PubMed:34925018 ]
Tu DN, Hau VTB, Diep NT, Khanh HV, Long NT, Trang HTH, Hoang NH, Kiem PV, Nhiem NX: Alkaloids from Phaeanthus vietnamensis with inhibitory effect on nitric oxide production lipopolysaccharide-stimulated in RAW264.7 macrophages. J Asian Nat Prod Res. 2021 Nov 13:1-6. doi: 10.1080/10286020.2021.1993833. [PubMed:34779313 ]
Li L, Dai S, Liu JY, Wu W, Zhao QX, Wang X, Wang N, Xu ZH: Antagonistic Effect and In Vitro Activity of Dauricine on Glucagon Receptor. J Nat Prod. 2022 Aug 26;85(8):2035-2043. doi: 10.1021/acs.jnatprod.2c00446. Epub 2022 Jul 14. [PubMed:35834753 ]
Pu Z, Bao X, Xia S, Shao P, Xu Y: Serpine1 Regulates Peripheral Neutrophil Recruitment and Acts as Potential Target in Ischemic Stroke. J Inflamm Res. 2022 Apr 24;15:2649-2663. doi: 10.2147/JIR.S361072. eCollection 2022. [PubMed:35494316 ]
LOTUS database [Link]

Showing NP-Card for 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol (NP0150330)

MOL for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

3D MOL for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

3D SDF for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

3D-SDF for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

PDB for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

3D PDB for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

SMILES for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

INCHI for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

Structure for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)

3D Structure for NP0150330 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)phenol)