NP-MRD: Showing NP-Card for 1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol (NP0304730)

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Record Information

Version

2.0

Created at

2022-09-10 20:02:24 UTC

Updated at

2022-09-10 20:02:25 UTC

NP-MRD ID

NP0304730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol

Description

1-[(4-{2-Hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol is found in Berberis laurina. 1-[(4-{2-Hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161522232D          

 44 49  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 29 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  2  0  0  0  0
 19 39  1  0  0  0  0
 17 40  2  0  0  0  0
 12 40  1  0  0  0  0
 10 41  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv1533004161522232D          

 44 49  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 29 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  2  0  0  0  0
 19 39  1  0  0  0  0
 17 40  2  0  0  0  0
 12 40  1  0  0  0  0
 10 41  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(O)=C(OC)C=C45)C=C3)=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)35(43-4)21-28(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-27-20-33(41)34(42-3)19-25(27)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3

> <INCHI_KEY>
RMABHGZZUIKESI-UHFFFAOYSA-N

> <FORMULA>
C36H40N2O6

> <MOLECULAR_WEIGHT>
596.724

> <EXACT_MASS>
596.288637016

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.4675991446961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.722573106751739

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.780309489730952

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.799509257527502

> <JCHEM_PKA_STRONGEST_BASIC>
8.15358802403753

> <JCHEM_POLAR_SURFACE_AREA>
94.86000000000001

> <JCHEM_REFRACTIVITY>
172.94809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.004  -7.700   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   24   29                                                  
CONECT   38   22   39                                                       
CONECT   39   38   19                                                       
CONECT   40   17   12                                                       
CONECT   41   10    5   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀N₂O₆

Average Mass

596.7240 Da

Monoisotopic Mass

596.28864 Da

IUPAC Name

1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol

Traditional Name

1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C(OC3=CC=C(CC4N(C)CCC5=CC(O)=C(OC)C=C45)C=C3)=C1)N(C)CC2

InChI Identifier

InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)35(43-4)21-28(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-27-20-33(41)34(42-3)19-25(27)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3

InChI Key

RMABHGZZUIKESI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Berberis laurina	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	5.15	ALOGPS
logP	5.72	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.95 m³·mol⁻¹	ChemAxon
Polarizability	66.47 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol (NP0304730)

MOL for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

3D MOL for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

3D SDF for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

3D-SDF for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

PDB for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

3D PDB for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

SMILES for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

INCHI for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

Structure for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)

3D Structure for NP0304730 (1-[(4-hydroxy-3-{4-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-7-ol)