NP-MRD: Showing NP-Card for 6-O-demethylancistroealaine A (NP0025327)

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Record Information

Version

2.0

Created at

2021-06-19 17:28:42 UTC

Updated at

2021-06-29 23:50:12 UTC

NP-MRD ID

NP0025327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-demethylancistroealaine A

Provided By

JEOL Database JEOL Logo

Description

6-O-demethylancistroealaine A is found in Ancistrocladus congolensis. 6-O-demethylancistroealaine A was first documented in 2008 (Bringmann, G., et al.). Based on a literature review very few articles have been published on (3S)-1,3-Dimethyl-5-(4,5-dimethoxy-7-methyl-1-naphthyl)-8-methoxy-3,4-dihydroisoquinoline-6-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119283D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119283D          

 57 60  0  0  0  0            999 V2000
    2.6280   -3.4313   -5.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4834   -4.0644   -5.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7732   -2.2683   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9010    0.4279   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  8  1  0  0  0  0
 24 25  1  0  0  0  0
  5  4  1  0  0  0  0
 22 14  2  0  0  0  0
 25 27  2  0  0  0  0
 14 15  1  0  0  0  0
 23  7  1  0  0  0  0
 15 18  2  0  0  0  0
 27 28  1  0  0  0  0
 18 19  1  0  0  0  0
  7  5  2  0  0  0  0
 19 21  2  0  0  0  0
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  5  6  1  0  0  0  0
 30 23  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  4  3  2  0  0  0  0
  2  1  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  0  0  0  0
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 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
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  3 24  1  0  0  0  0
 19 20  1  0  0  0  0
 10 11  2  0  0  0  0
 16 17  1  0  0  0  0
  4 34  1  0  0  0  0
 28 52  1  1  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
  9 36  1  0  0  0  0
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 21 48  1  0  0  0  0
  6 35  1  0  0  0  0
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 29 53  1  0  0  0  0
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 29 55  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 13 38  1  0  0  0  0
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 20 45  1  0  0  0  0
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 20 47  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C([H])C([H])=C(OC([H])([H])[H])C3=C2C([H])=C(C([H])=C3OC([H])([H])[H])C([H])([H])[H])C2=C(C(OC([H])([H])[H])=C1[H])C(=N[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO4/c1-13-9-17-16(7-8-20(28-4)25(17)21(10-13)29-5)24-18-11-14(2)26-15(3)23(18)22(30-6)12-19(24)27/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1

> <INCHI_KEY>
CFBIKBQUHRRMOQ-AWEZNQCLSA-N

> <FORMULA>
C25H27NO4

> <MOLECULAR_WEIGHT>
405.494

> <EXACT_MASS>
405.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.77903715509173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.5972388340000006

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.960758955215589

> <JCHEM_PKA_STRONGEST_BASIC>
5.600874605244218

> <JCHEM_POLAR_SURFACE_AREA>
60.28

> <JCHEM_REFRACTIVITY>
119.1411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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   -1.7732   -2.2683   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7002   -1.6517   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4622   -2.5429    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9010    0.4279   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.3219    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  7  1  0
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 19 21  2  0
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 30 23  1  0
  3  2  1  0
 25 26  1  0
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 28 29  1  0
  4  3  2  0
  2  1  1  0
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 15 16  1  0
 23 24  2  0
 11 12  1  0
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 19 20  1  0
 10 11  2  0
 16 17  1  0
  4 34  1  0
 28 52  1  1
 30 56  1  0
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  1 31  1  0
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 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.628  -3.431  -5.302  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.820  -2.958  -3.974  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.870  -2.134  -3.437  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.710  -1.752  -4.115  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.244  -0.944  -3.496  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -0.627  -4.265  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.095  -0.503  -2.171  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.117   0.358  -1.538  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.931   1.749  -1.615  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.852   2.616  -1.051  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.968   2.105  -0.391  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.847   3.032   0.119  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.460   3.393   1.447  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.228   0.709  -0.309  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.372   0.130   0.309  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.332   0.909   0.914  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.404   1.155   0.002  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.552  -1.253   0.405  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.624  -2.116  -0.162  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.788  -3.602  -0.045  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.498  -1.572  -0.791  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.272  -0.174  -0.886  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.067  -0.903  -1.474  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.061  -1.679  -2.119  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.299  -1.956  -1.313  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.608  -2.239  -2.014  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.333  -1.924  -0.019  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.074  -1.631   0.673  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.408  -1.240   2.109  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.320  -0.503  -0.036  0.00  0.00           C+0
HETATM   31  H   UNK     0       2.604  -2.602  -6.017  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.726  -4.047  -5.375  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.483  -4.064  -5.557  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.511  -2.065  -5.135  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.957  -0.097  -3.737  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.058   2.158  -2.121  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.705   3.691  -1.123  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.257   4.010   1.871  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.333   2.515   2.090  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.541   3.987   1.433  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.979   0.240  -0.178  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.072   1.889   0.462  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.047   1.569  -0.948  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.421  -1.643   0.928  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.845  -3.876   0.029  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.382  -4.109  -0.927  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.266  -3.967   0.845  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.773  -2.268  -1.211  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.686  -3.307  -2.231  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.700  -1.652  -2.931  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.443  -1.961  -1.361  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.462  -2.543   0.698  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.045  -0.350   2.141  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.497  -1.030   2.679  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.947  -2.049   2.614  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.901   0.428  -0.031  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.385  -0.322   0.503  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   24                                                  
CONECT    4    5    3   34                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   35                                                       
CONECT    7   23    5    8                                                  
CONECT    8   22    7    9                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   37                                                  
CONECT   11   14   12   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   38   39   40                                             
CONECT   14   11   22   15                                                  
CONECT   15   14   18   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   41   42   43                                             
CONECT   18   15   19   44                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   45   46   47                                             
CONECT   21   19   22   48                                                  
CONECT   22    8   14   21                                                  
CONECT   23    7   30   24                                                  
CONECT   24   25   23    3                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   49   50   51                                             
CONECT   27   25   28                                                       
CONECT   28   27   30   29   52                                             
CONECT   29   28   53   54   55                                             
CONECT   30   28   23   56   57                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
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    2.8204   -2.9579   -3.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0670   -0.9025   -1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.6790   -2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986   -1.9557   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -2.2385   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.9240   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -1.6308    0.6729 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4075   -1.2401    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.5030   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -2.6024   -6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -4.0472   -5.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -4.0644   -5.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.0653   -5.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0582    2.1582   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    3.6907   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    4.0103    1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325    2.5145    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.9873    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    0.2396   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    1.8891    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    1.5692   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -1.6431    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -3.8758    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -4.1093   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -3.9675    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -2.2683   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -3.3071   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -1.6517   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.9607   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -2.5429    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.3498    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -1.0305    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466   -2.0489    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    0.4279   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.3219    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  1  0
 22  8  1  0
 24 25  1  0
  5  4  1  0
 22 14  2  0
 25 27  2  0
 14 15  1  0
 23  7  1  0
 15 18  2  0
 27 28  1  0
 18 19  1  0
  7  5  2  0
 19 21  2  0
 21 22  1  0
 28 30  1  0
  5  6  1  0
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  3  2  1  0
 25 26  1  0
  7  8  1  0
 28 29  1  0
  4  3  2  0
  2  1  1  0
  8  9  2  0
 15 16  1  0
 23 24  2  0
 11 12  1  0
  9 10  1  0
 12 13  1  0
  3 24  1  0
 19 20  1  0
 10 11  2  0
 16 17  1  0
  4 34  1  0
 28 52  1  1
 30 56  1  0
 30 57  1  0
  9 36  1  0
 10 37  1  0
 18 44  1  0
 21 48  1  0
  6 35  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₄

Average Mass

405.4940 Da

Monoisotopic Mass

405.19401 Da

IUPAC Name

(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

Traditional Name

(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C([H])C([H])=C(OC([H])([H])[H])C3=C2C([H])=C(C([H])=C3OC([H])([H])[H])C([H])([H])[H])C2=C(C(OC([H])([H])[H])=C1[H])C(=N[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H27NO4/c1-13-9-17-16(7-8-20(28-4)25(17)21(10-13)29-5)24-18-11-14(2)26-15(3)23(18)22(30-6)12-19(24)27/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1

InChI Key

CFBIKBQUHRRMOQ-AWEZNQCLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ancistrocladus congolensis	JEOL database	Bringmann, G., et al, Phytochem. 69, 1065 (2008)

Chemical Taxonomy

Classification

Not classified

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	5.34	ALOGPS
logP	4.6	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	119.14 m³·mol⁻¹	ChemAxon
Polarizability	45.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

135550840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bringmann, G., et al. (2008). Bringmann, G., et al, Phytochem. 69, 1065 (2008). Phytochem..

Showing NP-Card for 6-O-demethylancistroealaine A (NP0025327)

MOL for NP0025327 (6-O-demethylancistroealaine A)

3D MOL for NP0025327 (6-O-demethylancistroealaine A)

3D SDF for NP0025327 (6-O-demethylancistroealaine A)

3D-SDF for NP0025327 (6-O-demethylancistroealaine A)

PDB for NP0025327 (6-O-demethylancistroealaine A)

3D PDB for NP0025327 (6-O-demethylancistroealaine A)

SMILES for NP0025327 (6-O-demethylancistroealaine A)

INCHI for NP0025327 (6-O-demethylancistroealaine A)

Structure for NP0025327 (6-O-demethylancistroealaine A)

3D Structure for NP0025327 (6-O-demethylancistroealaine A)