NP-MRD: Showing NP-Card for isoerysenegalensein E (NP0028389)

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Record Information

Version

2.0

Created at

2021-06-19 20:17:29 UTC

Updated at

2021-06-29 23:55:09 UTC

NP-MRD ID

NP0028389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoerysenegalensein E

Provided By

JEOL Database JEOL Logo

Description

isoerysenegalensein E is found in Erythrina lysistemon, Erythrina variegata L. and Cudrania tricuspidata . isoerysenegalensein E was first documented in 2002 (El-Masry, S., et al.). Based on a literature review very few articles have been published on ZINC14780953.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122173D          

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    1.1053   -2.2782    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8601    0.8903    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    4.8423    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    4.6729    3.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    3.9054    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    2.3785    4.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    3.9501    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    3.7557    5.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.4912   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    5.5282   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    7.1582   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0810    4.5160   -6.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    2.8870   -4.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.4703   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 10  1  0  0  0  0
 23 25  1  0  0  0  0
 10  8  2  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  1  0  0  0  0
 23 24  1  0  0  0  0
 29 27  1  0  0  0  0
  8  9  1  0  0  0  0
 27 19  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  2  0  0  0  0
  7  6  1  0  0  0  0
 18 17  1  0  0  0  0
  6  4  1  0  0  0  0
 16 29  2  0  0  0  0
  4  2  1  0  0  0  0
 27 28  2  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
  7 30  2  0  0  0  0
  4  5  1  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 30 29  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 13  2  3  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 22 23  2  0  0  0  0
 13 15  1  0  0  0  0
 18 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 24 54  1  0  0  0  0
  9 41  1  0  0  0  0
 31 57  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  4 37  1  6  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  5 38  1  0  0  0  0
 11 42  1  0  0  0  0
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 12 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C(C1=O)C(O[H])=C(C(O[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3/t20-/m0/s1

> <INCHI_KEY>
MHYBVRYBSLBMGT-FQEVSTJZSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.477

> <EXACT_MASS>
422.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.685845358629194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
5.361128991666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.11113983710991

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.547474601607803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0536372605711515

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
120.61149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   -0.1286    6.8743   -6.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6378   -0.5879   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -1.1656   -2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8169    3.9054    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    2.3785    4.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    3.9501    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
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 30 31  1  0
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 18 17  1  0
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 16 29  2  0
  4  2  1  0
 27 28  2  0
  2  1  2  3
  2  3  1  0
  7 30  2  0
  4  5  1  0
 20 21  2  0
 10 11  1  0
 30 29  1  0
 11 12  1  0
 21 22  1  0
 12 13  2  3
  8  7  1  0
 13 14  1  0
 22 23  2  0
 13 15  1  0
 18 51  1  0
 21 52  1  0
 22 53  1  0
 25 55  1  0
 26 56  1  0
 24 54  1  0
  9 41  1  0
 31 57  1  0
  6 39  1  0
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  4 37  1  6
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
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 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.293  -4.934  -0.195  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.072  -4.698   0.317  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.131  -5.830   0.630  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.594  -3.290   0.604  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.322  -3.204   2.012  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.677  -2.909  -0.171  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.957  -1.418  -0.111  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.543  -0.827   1.023  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.793  -1.577   2.144  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.878   0.538   1.067  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.511   1.144   2.303  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.480   1.674   3.265  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.258   2.949   3.643  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.019   4.149   3.152  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.170   3.272   4.634  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.564   1.337  -0.046  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.885   2.672   0.020  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.558   3.477  -1.040  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.948   3.104  -2.175  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.668   4.084  -3.240  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.019   5.296  -2.952  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.239   6.223  -3.964  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.145   5.943  -5.269  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.129   6.874  -6.226  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.782   4.748  -5.581  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.042   3.822  -4.566  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.611   1.662  -2.302  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.073   1.188  -3.300  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.941   0.782  -1.165  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.638  -0.588  -1.195  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.011  -1.166  -2.272  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.979  -4.126  -0.431  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.638  -5.942  -0.404  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.160  -5.811   1.685  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.587  -6.807   0.434  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.773  -5.762   0.017  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.389  -2.565   0.389  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.129  -3.531   2.454  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.599  -3.237  -1.214  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.553  -3.432   0.237  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.105  -2.278   2.202  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.240   1.903   2.005  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.116   0.391   2.824  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.860   0.890   3.702  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.338   4.842   2.647  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.479   4.673   3.997  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.817   3.905   2.449  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.368   2.378   4.969  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.563   3.950   4.184  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.595   3.756   5.519  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.877   4.491  -0.830  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.304   5.528  -1.939  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.743   7.158  -3.736  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.166   6.531  -7.085  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.081   4.516  -6.598  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.536   2.887  -4.824  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.140  -0.470  -2.953  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    6    2    5   37                                             
CONECT    5    4   38                                                       
CONECT    6    7    4   39   40                                             
CONECT    7    6   30    8                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   41                                                       
CONECT   10   16    8   11                                                  
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   45   46   47                                             
CONECT   15   13   48   49   50                                             
CONECT   16   10   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   19   17   51                                                  
CONECT   19   20   27   18                                                  
CONECT   20   26   19   21                                                  
CONECT   21   20   22   52                                                  
CONECT   22   21   23   53                                                  
CONECT   23   25   24   22                                                  
CONECT   24   23   54                                                       
CONECT   25   23   26   55                                                  
CONECT   26   25   20   56                                                  
CONECT   27   29   19   28                                                  
CONECT   28   27                                                            
CONECT   29   27   16   30                                                  
CONECT   30   31    7   29                                                  
CONECT   31   30   57                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -2.2925   -4.9339   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -4.6983    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -5.8305    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -3.2900    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3223   -3.2041    2.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -2.9093   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -1.4177   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.8270    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.5771    2.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    0.5376    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    1.1438    2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.6740    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    2.9487    3.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    4.1490    3.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    3.2719    4.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638    1.3370   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    2.6721    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    3.4772   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    3.1040   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    4.0842   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    5.2961   -2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    6.2234   -3.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    5.9429   -5.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    6.8743   -6.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    4.7480   -5.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.8216   -4.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.6622   -2.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.1881   -3.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    0.7824   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.5879   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -1.1656   -2.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -4.1257   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -5.9425   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -5.8114    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -6.8070    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -5.7624    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -2.5654    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -3.5305    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -3.2373   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -3.4318    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -2.2782    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    1.9032    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.3905    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.8903    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382    4.8423    2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    4.6729    3.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    3.9054    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    2.3785    4.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    3.9501    4.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    3.7557    5.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    4.4912   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    5.5282   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    7.1582   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    6.5311   -7.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    4.5160   -6.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    2.8870   -4.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.4703   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 10  1  0
 23 25  1  0
 10  8  2  0
 25 26  2  0
 26 20  1  0
 19 20  1  0
 16 17  1  0
 23 24  1  0
 29 27  1  0
  8  9  1  0
 27 19  1  0
 30 31  1  0
 19 18  2  0
  7  6  1  0
 18 17  1  0
  6  4  1  0
 16 29  2  0
  4  2  1  0
 27 28  2  0
  2  1  2  3
  2  3  1  0
  7 30  2  0
  4  5  1  0
 20 21  2  0
 10 11  1  0
 30 29  1  0
 11 12  1  0
 21 22  1  0
 12 13  2  3
  8  7  1  0
 13 14  1  0
 22 23  2  0
 13 15  1  0
 18 51  1  0
 21 52  1  0
 22 53  1  0
 25 55  1  0
 26 56  1  0
 24 54  1  0
  9 41  1  0
 31 57  1  0
  6 39  1  0
  6 40  1  0
  4 37  1  6
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  5 38  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₆

Average Mass

422.4770 Da

Monoisotopic Mass

422.17294 Da

IUPAC Name

5,7-dihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-6-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])OC2=C(C1=O)C(O[H])=C(C(O[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3/t20-/m0/s1

InChI Key

MHYBVRYBSLBMGT-FQEVSTJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Erythrina lysistemon	JEOL database	El-Masry, S., et al, Phytochemistry 60, 783 (2002)
Erythrina variegata	Plant	KNApSAcK
Maclura tricuspidata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	3.82	ALOGPS
logP	5.36	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-3.1	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	6	ChemAxon
Refractivity	120.61 m³·mol⁻¹	ChemAxon
Polarizability	46.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124355948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El-Masry, S., et al. (2002). El-Masry, S., et al, Phytochemistry 60, 783 (2002). Phytochem..

Showing NP-Card for isoerysenegalensein E (NP0028389)

MOL for NP0028389 (isoerysenegalensein E)

3D MOL for NP0028389 (isoerysenegalensein E)

3D SDF for NP0028389 (isoerysenegalensein E)

3D-SDF for NP0028389 (isoerysenegalensein E)

PDB for NP0028389 (isoerysenegalensein E)

3D PDB for NP0028389 (isoerysenegalensein E)

SMILES for NP0028389 (isoerysenegalensein E)

INCHI for NP0028389 (isoerysenegalensein E)

Structure for NP0028389 (isoerysenegalensein E)

3D Structure for NP0028389 (isoerysenegalensein E)