NP-MRD: Showing NP-Card for 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol (NP0276180)

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Record Information

Version

2.0

Created at

2022-09-09 00:10:31 UTC

Updated at

2022-09-09 00:10:31 UTC

NP-MRD ID

NP0276180

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-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol

Description

Liensinine 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-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol is found in Nelumbo nucifera. 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol was first documented in 2019 (PMID: 31738137). Based on a literature review a significant number of articles have been published on Liensinine (PMID: 33964997) (PMID: 33166629) (PMID: 36059960) (PMID: 35762411) (PMID: 35813859) (PMID: 35116094).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202102D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092202102D          

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   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   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
   -2.1434    3.7125    0.0000 O   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
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -3.5724   -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
   -2.8579   -2.4750    0.0000 O   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 O   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
    0.0000   -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 C   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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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  0  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
    2.1434   -1.2375    0.0000 N   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
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -4.1250    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   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
   -5.0013    2.0625    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  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 18 41  2  0  0  0  0
 13 41  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC=C(O)C(OC3=CC4=C(CCN(C)[C@@H]4CC4=CC=C(O)C=C4)C=C3OC)=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

> <INCHI_KEY>
XCUCMLUTCAKSOZ-FIRIVFDPSA-N

> <FORMULA>
C37H42N2O6

> <MOLECULAR_WEIGHT>
610.751

> <EXACT_MASS>
610.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52008736962199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenol

> <JCHEM_LOGP>
5.861802618434843

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.2414648455803

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.88083632485754

> <JCHEM_PKA_STRONGEST_BASIC>
8.295092413975105

> <JCHEM_POLAR_SURFACE_AREA>
83.86

> <JCHEM_REFRACTIVITY>
177.4303999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -8.002   1.540   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336   3.850   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   45                                                  
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   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   22   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   18   13                                                       
CONECT   42   11   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₂O₆

Average Mass

610.7510 Da

Monoisotopic Mass

610.30429 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@@H](CC1=CC=C(O)C(OC3=CC4=C(CCN(C)[C@@H]4CC4=CC=C(O)C=C4)C=C3OC)=C1)N(C)CC2

InChI Identifier

InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

InChI Key

XCUCMLUTCAKSOZ-FIRIVFDPSA-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
Nelumbo nucifera	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
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
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	5.86	ChemAxon
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	8.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	177.43 m³·mol⁻¹	ChemAxon
Polarizability	68.52 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

C00028473

Chemspider ID

141157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu CM, Wu Z, Pan B, An L, Zhu C, Zhou J, Jiang Y: The antiandrogenic effect of neferine, liensinine, and isoliensinine by inhibiting 5-alpha-reductase and androgen receptor expression via PI3K/AKT signaling pathway in prostate cancer. Pharmazie. 2021 May 1;76(5):225-231. doi: 10.1691/ph.2021.1301. [PubMed:33964997 ]
Zhang H, Wang X, Guo Y, Liu X, Zhao X, Teka T, Lv C, Han L, Huang Y, Pan G: Thirteen bisbenzylisoquinoline alkaloids in five Chinese medicinal plants: Botany, traditional uses, phytochemistry, pharmacokinetic and toxicity studies. J Ethnopharmacol. 2021 Mar 25;268:113566. doi: 10.1016/j.jep.2020.113566. Epub 2020 Nov 7. [PubMed:33166629 ]
Manogaran P, Beeraka NM, Padma VV: The Cytoprotective and Anti-cancer Potential of Bisbenzylisoquinoline Alkaloids from Nelumbo nucifera. Curr Top Med Chem. 2019;19(32):2940-2957. doi: 10.2174/1568026619666191116160908. [PubMed:31738137 ]
Xiao X, Luo F, Fu M, Jiang Y, Liu S, Liu B: Evaluating the therapeutic role of selected active compounds in Plumula Nelumbinis on pulmonary hypertension via network pharmacology and experimental analysis. Front Pharmacol. 2022 Aug 17;13:977921. doi: 10.3389/fphar.2022.977921. eCollection 2022. [PubMed:36059960 ]
Meng XL, Liu SY, Xue JS, Gou JM, Wang D, Liu HS, Chen CL, Xu CB: Protective effects of Liensinine, Isoliensinine, and Neferine on PC12 cells injured by amyloid-beta. J Food Biochem. 2022 Oct;46(10):e14303. doi: 10.1111/jfbc.14303. Epub 2022 Jun 28. [PubMed:35762411 ]
Chang M, Ding S, Dong X, Shang X, Li Y, Xie L, Song X, Song X: Liensinine Inhibits Cell Growth and Blocks Autophagic Flux in Nonsmall-Cell Lung Cancer. J Oncol. 2022 Jul 1;2022:1533779. doi: 10.1155/2022/1533779. eCollection 2022. [PubMed:35813859 ]
Jia F, Liu Y, Dou X, Du C, Mao T, Liu X: Liensinine Inhibits Osteosarcoma Growth by ROS-Mediated Suppression of the JAK2/STAT3 Signaling Pathway. Oxid Med Cell Longev. 2022 Jan 25;2022:8245614. doi: 10.1155/2022/8245614. eCollection 2022. [PubMed:35116094 ]
Liang L, Ye S, Jiang R, Zhou X, Zhou J, Meng S: Liensinine alleviates high fat diet (HFD)-induced non-alcoholic fatty liver disease (NAFLD) through suppressing oxidative stress and inflammation via regulating TAK1/AMPK signaling. Int Immunopharmacol. 2022 Mar;104:108306. doi: 10.1016/j.intimp.2021.108306. Epub 2022 Jan 6. [PubMed:34999396 ]
Shi MZ, Yu YL, Zhu SC, Gu YX, Yue ZX, Yan TC, Zheng H, Cao J: Boron nitride nanosheet-assisted matrix solid-phase dispersion microextraction of alkaloids from lotus plumule by high-performance liquid chromatography coupled with ultraviolet detection and ion mobility quadrupole time-of-flight mass spectrometry. Electrophoresis. 2022 Feb;43(4):581-589. doi: 10.1002/elps.202100286. Epub 2021 Nov 21. [PubMed:34755364 ]
Wei F, Gou X, Xu X, Wang S, Bao T: Sensitive Quantification of Liensinine Alkaloid Using a HPLC-MS/MS Method and Its Application in Microvolume Rat Plasma. J Anal Methods Chem. 2021 Feb 26;2021:6629579. doi: 10.1155/2021/6629579. eCollection 2021. [PubMed:33728092 ]
Liang X, Wang S, Wang L, Ceylan AF, Ren J, Zhang Y: Mitophagy inhibitor liensinine suppresses doxorubicin-induced cardiotoxicity through inhibition of Drp1-mediated maladaptive mitochondrial fission. Pharmacol Res. 2020 Jul;157:104846. doi: 10.1016/j.phrs.2020.104846. Epub 2020 Apr 25. [PubMed:32339784 ]
Yang JH, Yu K, Si XK, Li S, Cao YJ, Li W, Zhang JX: Liensinine inhibited gastric cancer cell growth through ROS generation and the PI3K/AKT pathway. J Cancer. 2019 Oct 19;10(25):6431-6438. doi: 10.7150/jca.32691. eCollection 2019. [PubMed:31772676 ]
Wang T, Streeter H, Wang X, Purnama U, Lyu M, Carr C, Ma YL: A Network Pharmacology Study of the Multi-Targeting Profile of an Antiarrhythmic Chinese Medicine Xin Su Ning. Front Pharmacol. 2019 Sep 25;10:1138. doi: 10.3389/fphar.2019.01138. eCollection 2019. [PubMed:31607935 ]
Xie S, Li Y, Teng W, Du M, Li Y, Sun B: Liensinine Inhibits Beige Adipocytes Recovering to white Adipocytes through Blocking Mitophagy Flux In Vitro and In Vivo. Nutrients. 2019 Jul 18;11(7):1640. doi: 10.3390/nu11071640. [PubMed:31323747 ]
LOTUS database [Link]

Showing NP-Card for 4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol (NP0276180)

MOL for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

3D MOL for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

3D SDF for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

3D-SDF for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

PDB for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

3D PDB for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

SMILES for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

INCHI for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

Structure for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)

3D Structure for NP0276180 (4-{[(1r)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-2-{[(1r)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-yl]oxy}phenol)