NP-MRD: Showing NP-Card for (9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol (NP0243908)

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Record Information

Version

2.0

Created at

2022-09-07 04:34:04 UTC

Updated at

2022-09-07 04:34:05 UTC

NP-MRD ID

NP0243908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

Description

O1-Methylpakistanine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. (9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol is found in Berberis orthobotrys. Based on a literature review very few articles have been published on O1-Methylpakistanine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206342D          

 46 52  0  0  1  0            999 V2000
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   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
    9.2881    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
    8.5737    2.4750    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
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072206342D          

 46 52  0  0  1  0            999 V2000
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    2.4750    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
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    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  2  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    3.5724   -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
    2.8579    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
    2.1434    2.0625    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
    2.8579    3.3000    0.0000 C   0  0  0  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
    1.4289    3.3000    0.0000 O   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
    0.7145    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  1  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
    0.7145   -0.4125    0.0000 N   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   -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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   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
  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 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>
NP0243908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC3=CC4=C(C=C3O)C3=C(OC)C(OC)=CC5=C3[C@@H](C4)N(C)CC5)C=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-13-11-23-17-33(42-3)34(43-4)21-27(23)29(39)15-22-7-9-26(10-8-22)46-32-19-25-16-30-36-24(12-14-40(30)2)18-35(44-5)38(45-6)37(36)28(25)20-31(32)41/h7-10,17-21,29-30,41H,11-16H2,1-6H3/t29-,30+/m0/s1

> <INCHI_KEY>
XMPDJTPBQGEPGK-XZWHSSHBSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.96789562301286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-5-(4-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

> <JCHEM_LOGP>
5.678583856397257

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69938267179306

> <JCHEM_PKA_STRONGEST_BASIC>
8.10078787944715

> <JCHEM_POLAR_SURFACE_AREA>
72.86

> <JCHEM_REFRACTIVITY>
180.99089999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-5-(4-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338   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      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670   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   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26   34                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   25   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   20                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33                                                       
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  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₆

Average Mass

622.7620 Da

Monoisotopic Mass

622.30429 Da

IUPAC Name

(9R)-5-(4-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

Traditional Name

(9R)-5-(4-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC3=CC4=C(C=C3O)C3=C(OC)C(OC)=CC5=C3[C@@H](C4)N(C)CC5)C=C1)N(C)CC2

InChI Identifier

InChI=1S/C38H42N2O6/c1-39-13-11-23-17-33(42-3)34(43-4)21-27(23)29(39)15-22-7-9-26(10-8-22)46-32-19-25-16-30-36-24(12-14-40(30)2)18-35(44-5)38(45-6)37(36)28(25)20-31(32)41/h7-10,17-21,29-30,41H,11-16H2,1-6H3/t29-,30+/m0/s1

InChI Key

XMPDJTPBQGEPGK-XZWHSSHBSA-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
Berberis orthobotrys	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzylisoquinoline
Oxyneolignan skeleton
Benzoquinoline
Phenanthrene
Diaryl ether
2-naphthol
Naphthalene
Tetrahydroisoquinoline
Quinoline
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
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	5.68	ChemAxon
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	8.1	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	8	ChemAxon
Refractivity	180.99 m³·mol⁻¹	ChemAxon
Polarizability	69.97 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

157866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol (NP0243908)

MOL for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

3D MOL for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

3D SDF for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

3D-SDF for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

PDB for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

3D PDB for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

SMILES for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

INCHI for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

Structure for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)

3D Structure for NP0243908 ((9r)-5-(4-{[(1s)-6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-4-ol)