NP-MRD: Showing NP-Card for (1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol (NP0285500)

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Record Information

Version

2.0

Created at

2022-09-09 13:41:58 UTC

Updated at

2022-09-09 13:41:58 UTC

NP-MRD ID

NP0285500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Description

Korundamine A 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. (1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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 korupensis. Based on a literature review very few articles have been published on Korundamine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215412D          

 57 64  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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
   -2.8579   -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
   -1.4289   -0.0000    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
   -0.7145    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 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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    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 O   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
   -5.7158    2.4750    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
   -5.0013    1.2375    0.0000 C   0  0  1  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
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   -6.4302    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -2.1434    4.5375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  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
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 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  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  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  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  6  0  0  0
 15 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 10 51  2  0  0  0  0
 43 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
  4 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
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    5.9756    2.4441    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1177    1.6566    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.7233    2.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    0.6797    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.2508    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.0036   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9014   -0.5619   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6299    3.0798   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7170   -2.3095   -2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092215412D          

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  5 52  1  0  0  0  0
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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=CC2=C(C=C(C(O)=C12)C1=CC(=C2C=C(C)C=C(OC)C2=C1O)C1=C(O)C=C2C[C@@H](C)N=C(C)C2=C1OC)C1=C(O)C=C(O)C2=C1C[C@@H](C)N[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C47H48N2O8/c1-20-10-27-29(41-33-15-23(4)49-25(6)40(33)35(51)19-36(41)52)17-31(45(53)43(27)37(12-20)55-7)32-18-30(28-11-21(2)13-38(56-8)44(28)46(32)54)42-34(50)16-26-14-22(3)48-24(5)39(26)47(42)57-9/h10-13,16-19,22-23,25,49-54H,14-15H2,1-9H3/t22-,23-,25-/m1/s1

> <INCHI_KEY>
NYSXYPCUWVSERK-VDKIKQQVSA-N

> <FORMULA>
C47H48N2O8

> <MOLECULAR_WEIGHT>
768.907

> <EXACT_MASS>
768.341066514

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
86.54664005811753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-5-{1,1'-dihydroxy-4'-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalene]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

> <JCHEM_LOGP>
7.244104748923995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.454226414288355

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.937352284383104

> <JCHEM_PKA_STRONGEST_BASIC>
10.482287889008653

> <JCHEM_POLAR_SURFACE_AREA>
153.23000000000002

> <JCHEM_REFRACTIVITY>
224.22369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-5-{1,1'-dihydroxy-4'-[(3R)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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                                 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      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -10.669   1.540   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   8.470   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  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   15   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30   39                                                  
CONECT   39   38   13   40                                                  
CONECT   40   39                                                            
CONECT   41   12   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   10   43                                                  
CONECT   52    5   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55    4   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Value	Source
Korundamine-a	MeSH

Chemical Formula

C₄₇H₄₈N₂O₈

Average Mass

768.9070 Da

Monoisotopic Mass

768.34107 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=CC(=C2C=C(C)C=C(OC)C2=C1O)C1=C(O)C=C2C[C@@H](C)N=C(C)C2=C1OC)C1=C(O)C=C(O)C2=C1C[C@@H](C)N[C@@H]2C

InChI Identifier

InChI=1S/C47H48N2O8/c1-20-10-27-29(41-33-15-23(4)49-25(6)40(33)35(51)19-36(41)52)17-31(45(53)43(27)37(12-20)55-7)32-18-30(28-11-21(2)13-38(56-8)44(28)46(32)54)42-34(50)16-26-14-22(3)48-24(5)39(26)47(42)57-9/h10-13,16-19,22-23,25,49-54H,14-15H2,1-9H3/t22-,23-,25-/m1/s1

InChI Key

NYSXYPCUWVSERK-VDKIKQQVSA-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 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
Dihydroisoquinoline
Naphthalene
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Ketimine
Secondary aliphatic amine
Azacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Amine
Imine
Hydrocarbon derivative
Organic nitrogen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027402

Chemspider ID

23143108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

479267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol (NP0285500)

MOL for NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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 NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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 NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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 NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

PDB for NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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 NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

SMILES for NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

INCHI for NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)

Structure for NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-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 NP0285500 ((1r,3r)-5-{1,1'-dihydroxy-4'-[(3r)-6-hydroxy-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)