NP-MRD: Showing NP-Card for (1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol (NP0154481)

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Record Information

Version

2.0

Created at

2022-09-02 11:24:21 UTC

Updated at

2022-09-02 11:24:21 UTC

NP-MRD ID

NP0154481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Description

Michellamine B belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. (1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol is found in Ancistrocladus abbreviatus and Ancistrocladus korupensis. (1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol was first documented in 2014 (PMID: 25127465). Based on a literature review a small amount of articles have been published on Michellamine B (PMID: 35355337) (PMID: 35796443) (PMID: 30346684) (PMID: 28720905).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213242D          

 56 63  0  0  1  0            999 V2000
   -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
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   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -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
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   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
  9 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  6  0  0  0
 28 43  2  0  0  0  0
 43 44  1  0  0  0  0
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  3 56  2  0  0  0  0
  8 56  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
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    6.8748   -3.5483    2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764   -3.6309    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 91  1  1
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 42 94  1  0
M  END


  Mrv1652309022213242D          

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    2.8579    3.3000    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    4.9500    0.0000 O   0  0  0  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
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    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
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   -0.7145    2.0625    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
   -1.4289    2.4750    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 10 17  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
  9 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  6  0  0  0
 28 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  2  0  0  0  0
 26 52  1  0  0  0  0
 52 53  1  0  0  0  0
 25 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  3 56  2  0  0  0  0
  8 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=CC2=C(C=C(C(O)=C12)C1=C(O)C2=C(OC)C=C(C)C=C2C(=C1)C1=C(O)C=C(O)C2=C1C[C@H](C)N[C@H]2C)C1=C(O)C=C(O)C2=C1C[C@@H](C)N[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22+,23-,24+

> <INCHI_KEY>
GMLBVLXDRNJFGR-WAPCQROESA-N

> <FORMULA>
C46H48N2O8

> <MOLECULAR_WEIGHT>
756.896

> <EXACT_MASS>
756.341066514

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.45046800643759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S)-5-{4'-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalene]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
6.057981887355344

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.294211612442902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.826143265977663

> <JCHEM_PKA_STRONGEST_BASIC>
10.750398725996826

> <JCHEM_POLAR_SURFACE_AREA>
163.9

> <JCHEM_REFRACTIVITY>
220.05160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-5-{4'-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalene]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

> <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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   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      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -6.668  13.090   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   56                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26   54                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   43                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41                                                            
CONECT   43   28   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   43   52                                                  
CONECT   52   51   26   53                                                  
CONECT   53   52                                                            
CONECT   54   25   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
Michellamine a	MeSH
Michellamine C	MeSH

Chemical Formula

C₄₆H₄₈N₂O₈

Average Mass

756.8960 Da

Monoisotopic Mass

756.34107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC2=C(C=C(C(O)=C12)C1=C(O)C2=C(OC)C=C(C)C=C2C(=C1)C1=C(O)C=C(O)C2=C1C[C@H](C)N[C@H]2C)C1=C(O)C=C(O)C2=C1C[C@@H](C)N[C@@H]2C

InChI Identifier

InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22+,23-,24+

InChI Key

GMLBVLXDRNJFGR-WAPCQROESA-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
Ancistrocladus abbreviatus	LOTUS Database	35616633
Ancistrocladus korupensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
Biphenol
1-naphthol
Naphthalene
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	5.24	ALOGPS
logS	-5.7	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00025323

Chemspider ID

24685914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44592719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gonzalez BL, de Oliveira NC, Ritter MR, Tonin FS, Melo EB, Sanches ACC, Fernandez-Llimos F, Petruco MV, de Mello JCP, Chierrito D, de Medeiros Araujo DC: The naturally-derived alkaloids as a potential treatment for COVID-19: A scoping review. Phytother Res. 2022 Mar 30. doi: 10.1002/ptr.7442. [PubMed:35355337 ]
Murali M, Gowtham HG, Ansari MA, Alomary MN, Alghamdi S, Almehmadi M, Singh SB, Shilpa N, Aiyaz M, Kalegowda N, Ledesma AE, Amruthesh KN: Repositioning Therapeutics for SARS-CoV-2: Virtual Screening of Plant-based Anti-HIV Compounds as Possible Inhibitors against COVID-19 Viral RdRp. Curr Pharm Des. 2022;28(12):969-980. doi: 10.2174/1381612828666220428120939. [PubMed:35796443 ]
Zhao H, Petrushenko ZM, Walker JK, Baudry J, Zgurskaya HI, Rybenkov VV: Small Molecule Condensin Inhibitors. ACS Infect Dis. 2018 Dec 14;4(12):1737-1745. doi: 10.1021/acsinfecdis.8b00222. Epub 2018 Oct 22. [PubMed:30346684 ]
Tshitenge DT, Feineis D, Mudogo V, Kaiser M, Brun R, Bringmann G: Antiplasmodial Ealapasamines A-C,'Mixed' Naphthylisoquinoline Dimers from the Central African Liana Ancistrocladus ealaensis. Sci Rep. 2017 Jul 18;7(1):5767. doi: 10.1038/s41598-017-05719-w. [PubMed:28720905 ]
Mihalyi A, Jamshidi S, Slikas J, Bugg TD: Identification of novel inhibitors of phospho-MurNAc-pentapeptide translocase MraY from library screening: Isoquinoline alkaloid michellamine B and xanthene dye phloxine B. Bioorg Med Chem. 2014 Sep 1;22(17):4566-71. doi: 10.1016/j.bmc.2014.07.035. Epub 2014 Jul 27. [PubMed:25127465 ]
LOTUS database [Link]

Showing NP-Card for (1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol (NP0154481)

MOL for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

3D MOL for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

3D SDF for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

3D-SDF for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

PDB for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

3D PDB for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

SMILES for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

INCHI for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

Structure for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

3D Structure for NP0154481 ((1s,3s)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)