NP-MRD: Showing NP-Card for Neocalyxin A (NP0025502)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:42 UTC

Updated at

2021-06-29 23:50:30 UTC

NP-MRD ID

NP0025502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocalyxin A

Provided By

JEOL Database JEOL Logo

Description

Neocalyxin A is found in Alpinia blepharocalyx and Alpinia roxburghii. It was first documented in 2001 (Tezuka, Y., et al.). Based on a literature review very few articles have been published on (4S,12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]Hexadeca-1(10),2(7),8-trien-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 61 66  0  0  0  0            999 V2000
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   -1.0559   -3.8174   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119363D          

 61 66  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]1([H])O[C@]2([H])OC3=C([H])C(OC([H])([H])[H])=C4C(O[C@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C4=O)=C3[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O7/c1-32-23-14-24-25(27-26(23)21(31)13-22(34-27)16-5-9-18(30)10-6-16)20-12-19(33-28(20)35-24)11-4-15-2-7-17(29)8-3-15/h2-3,5-10,14,19-20,22,28-30H,4,11-13H2,1H3/t19-,20-,22-,28+/m0/s1

> <INCHI_KEY>
JKOQQSVLZXLHME-KFNKAPHNSA-N

> <FORMULA>
C28H26O7

> <MOLECULAR_WEIGHT>
474.509

> <EXACT_MASS>
474.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.3739315602887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,7,9-trien-6-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.786681176666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.356614602683509

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.411017566363032

> <JCHEM_PKA_STRONGEST_BASIC>
-4.106087900416086

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
127.76

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,7,9-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1 38  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      -0.492  -4.553  -2.375  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.056  -3.817  -1.297  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.349  -2.751  -0.811  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.968  -2.456  -1.185  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.575  -1.345  -0.632  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.948  -0.551   0.310  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.332  -0.846   0.738  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.997  -1.926   0.140  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.422  -2.094   0.502  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.247  -2.583  -0.263  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.806  -1.527   1.836  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.283  -0.100   1.843  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.680   0.610   3.124  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.793   1.467   3.131  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.184   2.111   4.306  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.471   1.900   5.478  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.889   2.550   6.602  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.369   1.052   5.499  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.977   0.406   4.324  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.851  -0.059   1.726  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.842   0.574   0.688  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.279   1.956   0.426  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.136   2.521  -0.697  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.409   3.428  -1.696  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.679   2.734  -2.858  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.587   1.989  -2.514  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.669   2.637  -1.900  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.837   1.934  -1.595  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.933   0.585  -1.912  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.057  -0.085  -1.527  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.897  -0.063  -2.570  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.724   0.637  -2.864  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.775   1.421  -1.347  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.939   0.386  -0.367  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.833  -0.922  -0.968  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.411  -5.083  -2.058  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.291  -3.905  -3.235  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.225  -5.303  -2.688  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.522  -3.044  -1.906  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.896  -1.556   1.944  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.361  -2.150   2.620  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.687   0.469   0.997  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.364   1.639   2.220  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.045   2.775   4.305  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.305   2.303   7.337  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.807   0.880   6.411  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.114  -0.256   4.346  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.218   0.434   1.707  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.364   2.592   1.315  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.217   1.937   0.171  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.936   3.115  -0.235  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.745   4.117  -1.161  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.179   4.056  -2.166  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.378   2.069  -3.381  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.405   3.500  -3.596  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.610   3.694  -1.651  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.664   2.436  -1.102  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.883  -1.050  -1.556  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.980  -1.110  -2.846  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.091   0.117  -3.364  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.938   0.492   0.072  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    8    2    4                                                  
CONECT    4    3    5   39                                                  
CONECT    5    6   35    4                                                  
CONECT    6    5    7   21                                                  
CONECT    7    8    6   20                                                  
CONECT    8    3    7    9                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9                                                            
CONECT   11   12    9   40   41                                             
CONECT   12   13   20   11   42                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   44                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   45                                                       
CONECT   18   16   19   46                                                  
CONECT   19   18   13   47                                                  
CONECT   20    7   12                                                       
CONECT   21   22   48    6   34                                             
CONECT   22   23   21   49   50                                             
CONECT   23   33   22   51   24                                             
CONECT   24   25   23   52   53                                             
CONECT   25   24   26   54   55                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29   57                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   58                                                       
CONECT   31   29   32   59                                                  
CONECT   32   31   26   60                                                  
CONECT   33   34   23                                                       
CONECT   34   33   35   61   21                                             
CONECT   35    5   34                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   34                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
   -0.4921   -4.5529   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -3.8174   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -2.7505   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.4560   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -1.3446   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.5507    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -0.8461    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.9259    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -2.0935    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -2.5833   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -1.5269    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -0.0995    1.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6804    0.6102    3.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    1.4669    3.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.1114    4.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.9001    5.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    2.5498    6.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0517    5.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.4064    4.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -0.0586    1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.5735    0.6879 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2789    1.9556    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    2.5205   -0.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4088    3.4275   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    2.7339   -2.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    1.9891   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    2.6372   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    1.9341   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.5847   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -0.0854   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -0.0630   -2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    0.6373   -2.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.4206   -1.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    0.3856   -0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8329   -0.9217   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -5.0832   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -3.9054   -3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -5.3026   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -3.0442   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -1.5558    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -2.1504    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    0.4686    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    1.6385    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446    2.7747    4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    2.3034    7.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.8804    6.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.2561    4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.4340    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    2.5918    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.9369    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.1154   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    4.1167   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    4.0560   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778    2.0694   -3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    3.5001   -3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    3.6937   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    2.4361   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -1.0498   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -1.1100   -2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.1170   -3.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    0.4924    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 24 25  1  0
 25 26  1  0
  8  3  2  0
 26 27  2  0
 34 33  1  0
 27 28  1  0
 33 23  1  0
 28 29  2  0
 23 22  1  0
 29 31  1  0
 22 21  1  0
 31 32  2  0
 32 26  1  0
  8  7  1  0
 29 30  1  0
  6  7  2  0
 23 51  1  1
  5 35  1  0
 21 48  1  1
 35 34  1  0
 34 61  1  1
 21  6  1  0
  9 10  2  0
 21 34  1  0
  3  2  1  0
  3  4  1  0
 12 13  1  0
  8  9  1  0
 13 14  2  0
  7 20  1  0
 14 15  1  0
 20 12  1  0
 15 16  2  0
 12 11  1  0
 16 18  1  0
 11  9  1  0
 18 19  2  0
 19 13  1  0
  4  5  2  0
 16 17  1  0
 23 24  1  0
  2  1  1  0
  4 39  1  0
 22 49  1  0
 22 50  1  0
 12 42  1  6
 11 40  1  0
 11 41  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 31 59  1  0
 32 60  1  0
 30 58  1  0
 14 43  1  0
 15 44  1  0
 18 46  1  0
 19 47  1  0
 17 45  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆O₇

Average Mass

474.5090 Da

Monoisotopic Mass

474.16785 Da

IUPAC Name

(4S,12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,7,9-trien-6-one

Traditional Name

(4S,12R,14S,16S)-4-(4-hydroxyphenyl)-14-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,7,9-trien-6-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@]1([H])O[C@]2([H])OC3=C([H])C(OC([H])([H])[H])=C4C(O[C@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])C([H])([H])C4=O)=C3[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C28H26O7/c1-32-23-14-24-25(27-26(23)21(31)13-22(34-27)16-5-9-18(30)10-6-16)20-12-19(33-28(20)35-24)11-4-15-2-7-17(29)8-3-15/h2-3,5-10,14,19-20,22,28-30H,4,11-13H2,1H3/t19-,20-,22-,28+/m0/s1

InChI Key

JKOQQSVLZXLHME-KFNKAPHNSA-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 blepharocalyx	JEOL database	Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001)
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
Monohydroxyflavonoid
Flavanone
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
Organooxygen 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	4.26	ALOGPS
logP	4.79	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.76 m³·mol⁻¹	ChemAxon
Polarizability	48.37 Å³	ChemAxon
Number of Rings	6	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

8871195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10695850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tezuka, Y., et al. (2001). Tezuka, Y., et al, J. Nat. Prod. 64, 208 (2001). J. Nat. Prod..

Showing NP-Card for Neocalyxin A (NP0025502)

MOL for NP0025502 (Neocalyxin A)

3D MOL for NP0025502 (Neocalyxin A)

3D SDF for NP0025502 (Neocalyxin A)

3D-SDF for NP0025502 (Neocalyxin A)

PDB for NP0025502 (Neocalyxin A)

3D PDB for NP0025502 (Neocalyxin A)

SMILES for NP0025502 (Neocalyxin A)

INCHI for NP0025502 (Neocalyxin A)

Structure for NP0025502 (Neocalyxin A)

3D Structure for NP0025502 (Neocalyxin A)