NP-MRD: Showing NP-Card for chushizisin F (NP0034288)

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Record Information

Version

2.0

Created at

2021-06-20 18:03:35 UTC

Updated at

2021-06-30 00:04:34 UTC

NP-MRD ID

NP0034288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chushizisin F

Provided By

JEOL Database JEOL Logo

Description

CHUSHIZISIN F belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. chushizisin F is found in Broussonetia papyrifera and Catharanthus roseus. chushizisin F was first documented in 2018 (PMID: 29676125). Based on a literature review very few articles have been published on CHUSHIZISIN F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120033D          

 45 47  0  0  0  0            999 V2000
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   -4.1567    1.7488   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091    1.1241   -2.3698 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


  Mrv1652306202120033D          

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M  END
> <DATABASE_ID>
NP0034288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C(C([H])=C2OC([H])([H])[H])C(=O)C([H])([H])C([H])([H])O[H])[C@]1([H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-24-17-9-12(16(23)6-7-20)8-14-15(10-21)18(25-19(14)17)11-2-4-13(22)5-3-11/h2-5,8-9,15,18,20-22H,6-7,10H2,1H3/t15-,18+/m0/s1

> <INCHI_KEY>
XZFXZUSMWRAOOU-MAUKXSAKSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20787918081748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.1257298023333338

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.76168278804382

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471451079959149

> <JCHEM_PKA_STRONGEST_BASIC>
-2.446378931107766

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
91.66360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.8726   -3.2166   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.5058   -2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.1543   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.3958   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    1.0057   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    1.7488   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091    1.1241   -2.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    3.2508   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    3.8363   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441    5.2483   -1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.6581   -2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.9012   -2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -0.4739   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0709   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.0374   -2.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9337   -0.2733   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.0434   -2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -0.2155   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.7913   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -1.0273    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.1143    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -0.8536   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    1.3162   -1.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3924    2.5587   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    3.7301   -2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -4.2785   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -3.1067   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.9034   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -0.8705   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    3.7097   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    3.4914   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    3.6271   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    3.4298   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    5.5880   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    2.7269   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    0.1151   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    0.4893   -3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.0275   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4547    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.5672    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.1128   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.4589   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    2.5288   -3.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.6550   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.4963   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  3  2  0
  9 10  1  0
  3 13  1  0
 15 16  1  0
  5  4  1  0
 16 17  2  0
 12 11  1  0
 17 18  1  0
 13 14  1  0
 18 19  2  0
 14 15  1  0
 19 21  1  0
 15 23  1  0
 21 22  2  0
 22 16  1  0
 23 12  1  0
 19 20  1  0
 11  5  2  0
  3  2  1  0
  5  6  1  0
  2  1  1  0
 12 13  2  0
 23 24  1  0
  6  8  1  0
 24 25  1  0
  6  7  2  0
  4 29  1  0
 11 35  1  0
 15 36  1  6
 23 42  1  1
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 17 37  1  0
 18 38  1  0
 21 40  1  0
 22 41  1  0
 20 39  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.873  -3.217  -2.800  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.647  -2.506  -2.684  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.725  -1.154  -2.512  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.899  -0.396  -2.474  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.858   1.006  -2.283  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.157   1.749  -2.245  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.209   1.124  -2.370  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.131   3.251  -2.057  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.534   3.836  -2.067  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.444   5.248  -1.906  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.628   1.658  -2.128  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.468   0.901  -2.183  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.525  -0.474  -2.369  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.714  -1.071  -2.370  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.642   0.037  -2.510  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.934  -0.273  -1.781  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.169   0.043  -2.367  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.362  -0.216  -1.689  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.326  -0.791  -0.425  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.515  -1.027   0.199  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.115  -1.114   0.176  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.922  -0.854  -0.502  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.953   1.316  -1.985  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.392   2.559  -2.755  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.852   3.730  -2.148  0.00  0.00           O+0
HETATM   26  H   UNK     0      -2.634  -4.279  -2.913  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.481  -3.107  -1.896  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.427  -2.903  -3.690  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.870  -0.871  -2.587  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.546   3.710  -2.862  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.650   3.491  -1.103  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.042   3.627  -3.014  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.137   3.430  -1.249  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.356   5.588  -1.906  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.557   2.727  -1.952  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.848   0.115  -3.588  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.216   0.489  -3.357  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.317   0.028  -2.146  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.334  -1.455   1.052  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.076  -1.567   1.161  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.975  -1.113  -0.029  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.110   1.459  -0.908  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.059   2.529  -3.799  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.483   2.655  -2.738  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.216   4.496  -2.626  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4   11    6                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   30   31                                             
CONECT    9    8   10   32   33                                             
CONECT   10    9   34                                                       
CONECT   11   12    5   35                                                  
CONECT   12   11   23   13                                                  
CONECT   13    3   14   12                                                  
CONECT   14   13   15                                                       
CONECT   15   16   14   23   36                                             
CONECT   16   15   17   22                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   39                                                       
CONECT   21   19   22   40                                                  
CONECT   22   21   16   41                                                  
CONECT   23   15   12   24   42                                             
CONECT   24   23   25   43   44                                             
CONECT   25   24   45                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -2.8726   -3.2166   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.5058   -2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.1543   -2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.3958   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    1.0057   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567    1.7488   -2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091    1.1241   -2.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    3.2508   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    3.8363   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441    5.2483   -1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.6581   -2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.9012   -2.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -0.4739   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0709   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.0374   -2.5102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9337   -0.2733   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.0434   -2.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -0.2155   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.7913   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -1.0273    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -1.1143    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -0.8536   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    1.3162   -1.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3924    2.5587   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    3.7301   -2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -4.2785   -2.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -3.1067   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.9034   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -0.8705   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    3.7097   -2.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    3.4914   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    3.6271   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    3.4298   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    5.5880   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    2.7269   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    0.1151   -3.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    0.4893   -3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.0275   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   -1.4547    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.5672    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -1.1128   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.4589   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    2.5288   -3.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.6550   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.4963   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  4  3  2  0
  9 10  1  0
  3 13  1  0
 15 16  1  0
  5  4  1  0
 16 17  2  0
 12 11  1  0
 17 18  1  0
 13 14  1  0
 18 19  2  0
 14 15  1  0
 19 21  1  0
 15 23  1  0
 21 22  2  0
 22 16  1  0
 23 12  1  0
 19 20  1  0
 11  5  2  0
  3  2  1  0
  5  6  1  0
  2  1  1  0
 12 13  2  0
 23 24  1  0
  6  8  1  0
 24 25  1  0
  6  7  2  0
  4 29  1  0
 11 35  1  0
 15 36  1  6
 23 42  1  1
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 17 37  1  0
 18 38  1  0
 21 40  1  0
 22 41  1  0
 20 39  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

Traditional Name

3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C(C([H])=C2OC([H])([H])[H])C(=O)C([H])([H])C([H])([H])O[H])[C@]1([H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C19H20O6/c1-24-17-9-12(16(23)6-7-20)8-14-15(10-21)18(25-19(14)17)11-2-4-13(22)5-3-11/h2-5,8-9,15,18,20-22H,6-7,10H2,1H3/t15-,18+/m0/s1

InChI Key

XZFXZUSMWRAOOU-MAUKXSAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Broussonetia papyrifera	Plant	KNApSAcK
Catharanthus roseus	JEOL database	Mei, R. -Q., et al, J. Nat. Prod. 72, 621 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Norlignan skeleton
Neolignan skeleton
Coumaran
Benzofuran
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Beta-hydroxy ketone
Benzenoid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Primary alcohol
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	1.95	ALOGPS
logP	1.13	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.66 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

24628112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42639501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang MY, Zhan ZB, Xiong Y, Li XB: [Studies on liposoluble constituents from Momordicae Semen]. Zhongguo Zhong Yao Za Zhi. 2018 Mar;43(6):1175-1181. doi: 10.19540/j.cnki.cjcmm.2018.0042. [PubMed:29676125 ]
Mei, R. -Q., et al. (2009). Mei, R. -Q., et al, J. Nat. Prod. 72, 621 (2009). J. Nat. Prod..

Showing NP-Card for chushizisin F (NP0034288)

MOL for NP0034288 (chushizisin F)

3D MOL for NP0034288 (chushizisin F)

3D SDF for NP0034288 (chushizisin F)

3D-SDF for NP0034288 (chushizisin F)

PDB for NP0034288 (chushizisin F)

3D PDB for NP0034288 (chushizisin F)

SMILES for NP0034288 (chushizisin F)

INCHI for NP0034288 (chushizisin F)

Structure for NP0034288 (chushizisin F)

3D Structure for NP0034288 (chushizisin F)