NP-MRD: Showing NP-Card for alpinnanin A (NP0028802)

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Record Information

Version

2.0

Created at

2021-06-19 20:35:37 UTC

Updated at

2021-06-29 23:55:48 UTC

NP-MRD ID

NP0028802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpinnanin A

Provided By

JEOL Database JEOL Logo

Description

alpinnanin A is found in Alpinia pinnanensis. alpinnanin A was first documented in 2011 (PMID: 21942765). Based on a literature review very few articles have been published on Alpinnanin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122353D          

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M  END

     RDKit          3D

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  3 31  1  0
 29  7  1  0
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 19 20  1  0
  2  1  1  0
  5  6  1  0
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 12 13  1  0
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 25 26  1  0
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  8 47  1  1
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  1 42  1  0
  1 43  1  0
  1 44  1  0
  6 46  1  0
 13 53  1  0
 26 65  1  0
 30 68  1  0
M  END


  Mrv1652306192122353D          

 75 78  0  0  0  0            999 V2000
    4.7544   -2.9185   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -1.6873   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -1.5646   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -2.5613   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -2.4002    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.4617    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.2384    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.9991    1.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1501   -3.1800    4.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -2.2428    3.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -0.2412    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    0.8851    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689   -0.3777    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.7579    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    1.4113    1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    1.1464   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    2.0964   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.5461   -2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4542    3.3513   -3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681    3.4742   -4.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    3.1465   -4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    2.6895   -3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -3.7522   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8469   -4.8522    6.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9906   -1.6570    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3715    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4998    3.6124   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 29  2  0  0  0  0
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 10  9  2  0  0  0  0
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 16 17  2  0  0  0  0
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 26 65  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C(O[H])C([H])=C(OC([H])([H])[H])C(C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)22-16-25-11-6-3-7-12-25)29(26-17-20-28(37)21-18-26)14-8-13-27(36)19-15-24-9-4-2-5-10-24/h2-12,14,16-18,20-23,27,29,36-37,39-40H,13,15,19H2,1H3/b14-8+,22-16+/t27-,29-/m0/s1

> <INCHI_KEY>
DJTINKKXBIBDGX-ABBSEULXSA-N

> <FORMULA>
C35H34O6

> <MOLECULAR_WEIGHT>
550.651

> <EXACT_MASS>
550.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
62.22384124686164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl]-6-methoxyphenyl}-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.903346980666666

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.508172244119452

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.946124278719401

> <JCHEM_PKA_STRONGEST_BASIC>
-2.713204390005961

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
164.05579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl]-6-methoxyphenyl}-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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   -4.7945    1.5624    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -0.6131    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    1.9877   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.2803   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0492    1.4977   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390    1.5442    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5185    3.5795    3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5093    5.8231    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246    6.0263    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3496    4.0010   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.6775    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -4.3215    3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -4.8522    6.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -3.3089    5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -1.6570    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3715    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.6460   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    2.5664    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    2.8075   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    3.6124   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    3.8314   -5.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    3.2529   -5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.4612   -3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 22 23  2  0
 14 12  1  0
 23 24  1  0
 31 29  2  0
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 10  9  2  0
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 19 20  1  0
  2  1  1  0
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  7  8  1  0
 29 30  1  0
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 30 68  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       4.754  -2.918  -1.711  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.449  -1.687  -1.065  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.229  -1.565  -0.456  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.252  -2.561  -0.469  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.048  -2.400   0.226  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.191  -3.462   0.125  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.766  -1.238   0.960  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.566  -0.999   1.683  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.681  -0.795   0.667  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.413   0.328   0.560  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.513   0.521  -0.452  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.879   0.761   0.217  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.297  -0.428   0.895  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.939   1.118  -0.833  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.329   1.383  -0.242  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.390   2.625   0.613  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.439   2.522   2.010  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.481   3.670   2.803  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.475   4.930   2.208  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.427   5.044   0.820  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.385   3.897   0.025  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.868  -2.045   2.768  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.053  -2.801   2.801  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.274  -3.740   3.812  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.323  -3.924   4.806  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.583  -4.850   5.771  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.150  -3.180   4.811  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.072  -2.243   3.799  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.762  -0.241   0.974  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.519   0.885   1.729  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.969  -0.378   0.249  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.929   0.758   0.285  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.028   1.411   1.323  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.641   1.146  -0.962  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.587   2.096  -0.917  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.351   2.546  -2.089  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.698   2.895  -1.923  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.454   3.351  -3.006  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.868   3.474  -4.263  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.525   3.147  -4.438  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.769   2.689  -3.355  0.00  0.00           C+0
HETATM   42  H   UNK     0       4.737  -3.752  -1.001  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.771  -2.842  -2.110  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.079  -3.098  -2.554  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.393  -3.495  -1.006  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.371  -3.497   0.917  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.501  -0.065   2.256  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.873  -1.616  -0.022  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.214   1.167   1.226  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.248   1.382  -1.077  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.575  -0.356  -1.109  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.795   1.562   0.959  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.625  -0.613   1.575  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.607   1.988  -1.413  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.038   0.280  -1.536  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.674   0.512   0.329  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.049   1.498  -1.062  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.439   1.544   2.487  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.519   3.579   3.886  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.509   5.823   2.826  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.425   6.026   0.356  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.350   4.001  -1.057  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.826  -2.678   2.046  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.192  -4.322   3.827  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.847  -4.852   6.405  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.597  -3.309   5.588  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.991  -1.657   3.821  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.367   1.371   1.849  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.371   0.646  -1.883  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.850   2.566   0.029  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.173   2.808  -0.948  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.500   3.612  -2.865  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.456   3.831  -5.105  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.063   3.253  -5.416  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.718   2.461  -3.513  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    4   31    2                                                  
CONECT    4    5    3   45                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   46                                                       
CONECT    7    5   29    8                                                  
CONECT    8   22    9    7   47                                             
CONECT    9   10    8   48                                                  
CONECT   10   11    9   49                                                  
CONECT   11   10   12   50   51                                             
CONECT   12   14   11   13   52                                             
CONECT   13   12   53                                                       
CONECT   14   12   15   54   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   16   62                                                  
CONECT   22   23   28    8                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   64                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   65                                                       
CONECT   27   25   28   66                                                  
CONECT   28   27   22   67                                                  
CONECT   29   31    7   30                                                  
CONECT   30   29   68                                                       
CONECT   31   29   32    3                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   69                                                  
CONECT   35   36   34   70                                                  
CONECT   36   41   35   37                                                  
CONECT   37   36   38   71                                                  
CONECT   38   37   39   72                                                  
CONECT   39   38   40   73                                                  
CONECT   40   41   39   74                                                  
CONECT   41   40   36   75                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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    4.0276    1.4113    1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4542    3.3513   -3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681    3.4742   -4.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    3.1465   -4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    2.6895   -3.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2483    1.3821   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -0.3555   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    1.5624    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -0.6131    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    1.9877   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377    0.2803   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743    0.5122    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0492    1.4977   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390    1.5442    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5185    3.5795    3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5093    5.8231    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246    6.0263    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3496    4.0010   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -2.6775    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -4.3215    3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -4.8522    6.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -3.3089    5.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -1.6570    3.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3715    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.6460   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    2.5664    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    2.8075   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    3.6124   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    3.8314   -5.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    3.2529   -5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.4612   -3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄O₆

Average Mass

550.6510 Da

Monoisotopic Mass

550.23554 Da

IUPAC Name

(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl]-6-methoxyphenyl}-3-phenylprop-2-en-1-one

Traditional Name

(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl]-6-methoxyphenyl}-3-phenylprop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C(O[H])C([H])=C(OC([H])([H])[H])C(C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C1O[H]

InChI Identifier

InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)22-16-25-11-6-3-7-12-25)29(26-17-20-28(37)21-18-26)14-8-13-27(36)19-15-24-9-4-2-5-10-24/h2-12,14,16-18,20-23,27,29,36-37,39-40H,13,15,19H2,1H3/b14-8+,22-16+/t27-,29-/m0/s1

InChI Key

DJTINKKXBIBDGX-ABBSEULXSA-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
Alpinia pinnanensis	JEOL database	Giang, P. M., et al, Chem. Pharm. Bull. 53, 1335 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Diphenylmethane
Cinnamic acid or derivatives
Methoxyphenol
Fatty alcohol
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Anisole
Methoxybenzene
Aryl ketone
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Secondary alcohol
Ketone
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.16	ALOGPS
logP	7.9	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	164.06 m³·mol⁻¹	ChemAxon
Polarizability	62.22 Å³	ChemAxon
Number of Rings	4	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

9788439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11613685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nam JW, Kang GY, Han AR, Lee D, Lee YS, Seo EK: Diarylheptanoids from the seeds of Alpinia katsumadai as heat shock factor 1 inducers. J Nat Prod. 2011 Oct 28;74(10):2109-15. doi: 10.1021/np200355n. Epub 2011 Sep 26. [PubMed:21942765 ]
Giang, P. M., et al. (2005). Giang, P. M., et al, Chem. Pharm. Bull. 53, 1335 (2005). Chem. Pharm. Bull..

Showing NP-Card for alpinnanin A (NP0028802)

MOL for NP0028802 (alpinnanin A)

3D MOL for NP0028802 (alpinnanin A)

3D SDF for NP0028802 (alpinnanin A)

3D-SDF for NP0028802 (alpinnanin A)

PDB for NP0028802 (alpinnanin A)

3D PDB for NP0028802 (alpinnanin A)

SMILES for NP0028802 (alpinnanin A)

INCHI for NP0028802 (alpinnanin A)

Structure for NP0028802 (alpinnanin A)

3D Structure for NP0028802 (alpinnanin A)