NP-MRD: Showing NP-Card for Blepharocalyxin E (NP0025601)

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Record Information

Version

1.0

Created at

2021-06-19 17:40:48 UTC

Updated at

2021-06-29 23:50:39 UTC

NP-MRD ID

NP0025601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blepharocalyxin E

Provided By

JEOL Database JEOL Logo

Description

Blepharocalyxin E is found in Alpinia blepharocalyx. It was first documented in 2001 (Ali, M. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119403D          

119125  0  0  0  0            999 V2000
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   -1.7208    4.1283    3.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    3.1788    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.9546    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.0537    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2174    1.3431    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7258   -2.8290    1.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119403D          

119125  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(O[C@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]2([H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44-,45+,46+,50-,54+/m0/s1

> <INCHI_KEY>
HIWNJCMWCICIHA-BQAPJBCUSA-N

> <FORMULA>
C54H54O11

> <MOLECULAR_WEIGHT>
879.015

> <EXACT_MASS>
878.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
96.45544243373533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
11.264840195333335

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.644789362935539

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6149039333212025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.713197625851228

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
253.0715

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
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    0.4938    2.5158   -3.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    3.7277   -3.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    4.6434   -4.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7533    5.2650   -6.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2811    2.2628   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    2.5667    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    2.8564    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    3.4692    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.7195    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    5.2465    1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      -3.105   3.968   3.435  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.721   4.128   3.147  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.109   3.179   2.371  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.698   1.955   2.041  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.036   1.054   1.201  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.630  -0.146   0.914  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.217   1.343   0.640  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.883   0.338  -0.303  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.071  -0.334   0.410  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.689  -1.411  -0.478  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.953  -2.030   0.136  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.726  -2.829   1.422  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.854  -4.045   1.219  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.521  -4.047   1.651  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.708  -5.158   1.424  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.228  -6.270   0.772  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.395  -7.329   0.550  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.550  -6.292   0.343  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.361  -5.178   0.566  0.00  0.00           C+0
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HETATM   21  C   UNK     0       1.966  -0.315  -2.478  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.540  -0.023  -3.849  0.00  0.00           C+0
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HETATM   24  C   UNK     0       2.667  -0.541  -6.228  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.608   0.469  -6.392  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.145   0.745  -7.615  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.034   1.226  -5.308  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.510   0.974  -4.039  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.297   0.870  -1.719  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.082   1.547  -2.450  0.00  0.00           C+0
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HETATM   43  C   UNK     0      -4.109  -5.843  -0.809  0.00  0.00           C+0
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HETATM   62  C   UNK     0       1.465   8.173   7.809  0.00  0.00           C+0
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HETATM   64  C   UNK     0       2.553   8.319   6.956  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.514   7.732   5.687  0.00  0.00           C+0
HETATM   66  H   UNK     0      -3.694   3.865   2.518  0.00  0.00           H+0
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HETATM  105  H   UNK     0      -4.798  -6.225  -0.062  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.650  -4.898  -1.966  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.291   3.964  -2.153  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.010   5.570  -3.879  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.673   4.863  -7.313  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.538   2.941  -6.946  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.188   1.341  -5.255  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.226   3.815   0.585  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.382   4.600   4.377  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.880   7.005   3.151  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.590   6.334   5.845  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.505   7.361   8.085  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.297   9.199   9.188  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.433   8.881   7.253  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.369   7.851   5.025  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    3    1                                                       
CONECT    3    4   54    2                                                  
CONECT    4    3    5   69                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   70                                                       
CONECT    7    8    5   52                                                  
CONECT    8    9   29    7   71                                             
CONECT    9    8   10   72   73                                             
CONECT   10   20   11    9   74                                             
CONECT   11   10   12   75   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   79                                                  
CONECT   15   14   16   80                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16   81                                                       
CONECT   18   16   19   82                                                  
CONECT   19   18   13   83                                                  
CONECT   20   10   21                                                       
CONECT   21   22   29   20   84                                             
CONECT   22   28   21   23                                                  
CONECT   23   22   24   85                                                  
CONECT   24   23   25   86                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   87                                                       
CONECT   27   28   25   88                                                  
CONECT   28   27   22   89                                                  
CONECT   29   90    8   30   21                                             
CONECT   30   29   45   31   91                                             
CONECT   31   30   32   92                                                  
CONECT   32   31   33   93                                                  
CONECT   33   32   34   94   95                                             
CONECT   34   33   36   35   96                                             
CONECT   35   34   97                                                       
CONECT   36   34   37   98   99                                             
CONECT   37   36   38  100  101                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40  102                                                  
CONECT   40   39   41  103                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41  104                                                       
CONECT   43   41   44  105                                                  
CONECT   44   43   38  106                                                  
CONECT   45   30   51   46                                                  
CONECT   46   45   47  107                                                  
CONECT   47   48   46  108                                                  
CONECT   48   47   50   49                                                  
CONECT   49   48  109                                                       
CONECT   50   48   51  110                                                  
CONECT   51   50   45  111                                                  
CONECT   52   54   53    7                                                  
CONECT   53   52  112                                                       
CONECT   54   52   55    3                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  113                                                  
CONECT   58   57   59  114                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61  115                                                  
CONECT   61   60   62  116                                                  
CONECT   62   61   64   63                                                  
CONECT   63   62  117                                                       
CONECT   64   62   65  118                                                  
CONECT   65   64   59  119                                                  
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    4                                                            
CONECT   70    6                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   53                                                            
CONECT  113   57                                                            
CONECT  114   58                                                            
CONECT  115   60                                                            
CONECT  116   61                                                            
CONECT  117   63                                                            
CONECT  118   64                                                            
CONECT  119   65                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  250    0
END

RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
   -3.1051    3.9683    3.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    4.1283    3.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    3.1788    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.9546    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.0537    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -0.1460    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    1.3431    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.3379   -0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0710   -0.3340    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -1.4108   -0.4779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9531   -2.0301    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.8290    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -4.0447    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -4.0470    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -5.1579    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -6.2697    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -7.3294    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -6.2924    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -5.1781    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -0.8199   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -0.3147   -2.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5397   -0.0230   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6667   -0.5410   -6.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7141   -1.3329   -4.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8530   -5.6211   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -6.1000   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -6.8344    0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -5.8426   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834   -5.0938   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    2.5158   -3.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    3.7277   -3.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    4.6434   -4.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    4.3565   -5.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    5.2650   -6.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    3.1757   -5.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    2.2628   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107    2.5667    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    2.8564    0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    3.4692    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6141    5.2465    1.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    5.2256    3.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    6.4145    3.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    6.9910    5.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    6.8714    6.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    7.4575    7.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    8.1734    7.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    8.7286    9.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    8.3189    6.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    7.7319    5.6874 C   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

C₅₄H₅₄O₁₁

Average Mass

879.0150 Da

Monoisotopic Mass

878.36661 Da

IUPAC Name

(2E)-1-{2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(1S,2E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2OC([H])([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(O[C@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]2([H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44-,45+,46+,50-,54+/m0/s1

InChI Key

HIWNJCMWCICIHA-BQAPJBCUSA-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	Ali, M. S., et al, J. Nat. Prod. 64, 491 (2001)

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	6.64	ALOGPS
logP	11.26	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	253.07 m³·mol⁻¹	ChemAxon
Polarizability	96.46 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Ali, M. S., et al. (2001). Ali, M. S., et al, J. Nat. Prod. 64, 491 (2001). J. Nat. Prod..

Showing NP-Card for Blepharocalyxin E (NP0025601)

MOL for NP0025601 (Blepharocalyxin E)

3D MOL for NP0025601 (Blepharocalyxin E)

3D SDF for NP0025601 (Blepharocalyxin E)

3D-SDF for NP0025601 (Blepharocalyxin E)

PDB for NP0025601 (Blepharocalyxin E)

3D PDB for NP0025601 (Blepharocalyxin E)

SMILES for NP0025601 (Blepharocalyxin E)

INCHI for NP0025601 (Blepharocalyxin E)

Structure for NP0025601 (Blepharocalyxin E)

3D Structure for NP0025601 (Blepharocalyxin E)