NP-MRD: Showing NP-Card for hopeaside E (NP0042157)

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Record Information

Version

2.0

Created at

2021-06-20 23:53:28 UTC

Updated at

2021-06-30 00:17:05 UTC

NP-MRD ID

NP0042157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hopeaside E

Provided By

JEOL Database JEOL Logo

Description

hopeaside E is found in Hopea utilis. hopeaside E was first documented in 2013 (Ito, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101533D          

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M  END
> <DATABASE_ID>
NP0042157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(C1=C(O[H])C([H])=C2O[C@@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]3([H])C2=C1[C@@]([H])(O[H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C(O[H])C([H])=C(O[H])C([H])=C31)[C@]([H])(O[H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H44O16/c49-18-33-43(59)45(61)46(62)48(64-33)37-28(14-26(54)16-30(37)56)42(58)35(20-3-9-23(51)10-4-20)39-31(57)17-32-40-38(47(63-32)21-5-11-24(52)12-6-21)27-13-25(53)15-29(55)36(27)34(44(60)41(39)40)19-1-7-22(50)8-2-19/h1-17,33-35,38,42-62H,18H2/t33-,34-,35+,38+,42+,43-,44-,45+,46-,47-,48-/m0/s1

> <INCHI_KEY>
ALJGUCWTBMEQJV-MLKNDGJXSA-N

> <FORMULA>
C48H44O16

> <MOLECULAR_WEIGHT>
876.864

> <EXACT_MASS>
876.262935337

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
89.32910486706842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9S,16R)-11-[(1R,2S)-2-{3,5-dihydroxy-2-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,9,12-tetrol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.5880475966666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.994599650596022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.517415488967186

> <JCHEM_PKA_STRONGEST_BASIC>
-5.467106406063032

> <JCHEM_POLAR_SURFACE_AREA>
301.68

> <JCHEM_REFRACTIVITY>
228.42829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9S,16R)-11-[(1R,2S)-2-{3,5-dihydroxy-2-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,9,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
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   -4.3184   -2.9353    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -4.6178    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4424   -6.9834    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -9.5786    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -8.1591   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -5.8110   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    3.1802    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    4.0696    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    5.9992    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    5.0398    3.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    4.9790    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    7.1207    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 44 42  1  0
 42 41  2  0
  6 13  1  0
 18 19  2  0
 34 35  2  0
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 35 36  1  0
 31 33  1  0
 36 37  2  0
 33 41  1  0
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 39 40  2  0
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  3  4  1  0
  4  5  1  0
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  8 70  1  0
  5 69  1  1
 63107  1  1
 64108  1  0
 61105  1  6
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  2 66  1  0
  2 67  1  0
  3 68  1  6
 60104  1  0
  1 65  1  0
 26 82  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -4.091   4.284  -1.359  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.042   5.240  -1.538  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.990   5.096  -0.430  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.617   3.705  -0.400  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.536   3.398   0.508  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.797   3.761  -0.163  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.715   4.684   0.371  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.488   5.268   1.586  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.906   5.021  -0.281  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.219   4.425  -1.487  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.393   4.768  -2.087  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.365   3.491  -2.046  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.155   3.136  -1.406  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.318   2.022  -2.058  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.457   2.126  -3.483  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.692   0.594  -1.503  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.981   0.005  -2.090  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.007  -0.678  -3.316  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.203  -1.195  -3.825  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.382  -1.030  -3.109  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.569  -1.516  -3.572  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.386  -0.357  -1.896  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.193   0.159  -1.389  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.475  -0.431  -1.422  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.401  -0.562  -2.487  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.277   0.211  -3.612  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.442  -1.482  -2.456  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.571  -2.269  -1.337  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.710  -2.192  -0.247  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.620  -1.295  -0.270  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.404  -1.239   0.871  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.224   0.010   1.554  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.424  -2.444   1.851  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.747  -2.720   2.584  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.914  -3.965   3.225  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.098  -4.281   3.897  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.130  -3.352   3.930  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.303  -3.615   4.573  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.995  -2.120   3.307  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.810  -1.803   2.636  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.825  -2.392   2.741  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.809  -1.822   4.027  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.306  -1.153   4.447  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.927  -1.850   4.853  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.095  -2.415   4.376  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.168  -2.449   5.216  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.176  -2.897   3.071  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.060  -2.848   2.213  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.135  -3.256   0.747  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.547  -3.575   0.161  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.966  -5.031   0.271  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.143  -5.381   0.952  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.532  -6.718   1.060  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.755  -7.711   0.478  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.174  -9.002   0.608  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.597  -7.391  -0.220  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.208  -6.053  -0.327  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.550  -3.221  -1.242  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.962   3.823   1.939  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.015   3.592   2.960  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.485   5.262   2.012  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.073   5.505   3.306  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.536   5.528   0.934  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.857   6.923   0.946  0.00  0.00           O+0
HETATM   65  H   UNK     0      -3.633   3.439  -1.186  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.478   6.243  -1.568  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.589   5.031  -2.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.128   5.714  -0.709  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.506   2.304   0.569  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.151   5.972   1.719  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.608   5.732   0.143  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.473   4.253  -2.909  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.631   3.007  -2.985  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.738   2.216  -1.868  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.100   1.402  -3.830  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.929   0.810  -0.460  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.099  -0.812  -3.895  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.189  -1.716  -4.777  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.409  -1.962  -4.420  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.314  -0.231  -1.346  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.217   0.692  -0.441  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.058   0.063  -4.177  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.141  -1.601  -3.276  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.386  -1.219   0.391  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.429  -0.134   2.499  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.361  -3.344   1.222  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.108  -4.697   3.209  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.190  -5.246   4.383  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.253  -4.508   4.952  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.809  -1.402   3.343  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.740  -0.823   2.172  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.206  -0.926   5.388  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.910  -1.425   5.851  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.915  -2.876   4.765  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.125  -3.295   2.735  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.488  -4.130   0.603  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.318  -2.935   0.611  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.777  -4.618   1.396  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.442  -6.983   1.589  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.554  -9.579   0.132  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.992  -8.159  -0.690  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.312  -5.811  -0.895  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.809   3.180   2.219  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.819   4.070   2.668  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.684   5.999   1.933  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.493   5.040   3.942  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.454   4.979   1.178  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.081   7.121   1.877  0.00  0.00           H+0
CONECT    1    2   65                                                       
CONECT    2    1    3   66   67                                             
CONECT    3   63    4    2   68                                             
CONECT    4    3    5                                                       
CONECT    5   59    4    6   69                                             
CONECT    6    7   13    5                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   70                                                       
CONECT    9   10    7   71                                                  
CONECT   10   12   11    9                                                  
CONECT   11   10   72                                                       
CONECT   12   13   10   73                                                  
CONECT   13    6   14   12                                                  
CONECT   14   16   13   15   74                                             
CONECT   15   14   75                                                       
CONECT   16   24   14   17   76                                             
CONECT   17   18   23   16                                                  
CONECT   18   19   17   77                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   79                                                       
CONECT   22   20   23   80                                                  
CONECT   23   22   17   81                                                  
CONECT   24   16   30   25                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   82                                                       
CONECT   27   25   28   83                                                  
CONECT   28   27   29   58                                                  
CONECT   29   30   49   28                                                  
CONECT   30   29   24   31                                                  
CONECT   31   33   30   32   84                                             
CONECT   32   31   85                                                       
CONECT   33   31   41   34   86                                             
CONECT   34   35   40   33                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   39   38                                                  
CONECT   38   37   89                                                       
CONECT   39   37   40   90                                                  
CONECT   40   39   34   91                                                  
CONECT   41   42   33   48                                                  
CONECT   42   44   41   43                                                  
CONECT   43   42   92                                                       
CONECT   44   42   45   93                                                  
CONECT   45   46   47   44                                                  
CONECT   46   45   94                                                       
CONECT   47   48   45   95                                                  
CONECT   48   41   47   49                                                  
CONECT   49   29   50   48   96                                             
CONECT   50   51   58   49   97                                             
CONECT   51   52   57   50                                                  
CONECT   52   51   53   98                                                  
CONECT   53   52   54   99                                                  
CONECT   54   53   56   55                                                  
CONECT   55   54  100                                                       
CONECT   56   54   57  101                                                  
CONECT   57   56   51  102                                                  
CONECT   58   28   50                                                       
CONECT   59    5   61   60  103                                             
CONECT   60   59  104                                                       
CONECT   61   59   63   62  105                                             
CONECT   62   61  106                                                       
CONECT   63   61    3   64  107                                             
CONECT   64   63  108                                                       
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    5                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   55                                                            
CONECT  101   56                                                            
CONECT  102   57                                                            
CONECT  103   59                                                            
CONECT  104   60                                                            
CONECT  105   61                                                            
CONECT  106   62                                                            
CONECT  107   63                                                            
CONECT  108   64                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  232    0
END

RDKit          3D

108116  0  0  0  0  0  0  0  0999 V2000
   -4.0913    4.2840   -1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    5.2402   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    5.0957   -0.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6172    3.7049   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    3.3976    0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7968    3.7609   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    4.6845    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    5.2683    1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    5.0205   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    4.4247   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    4.7675   -2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    3.4908   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    3.1365   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0217   -2.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    2.1256   -3.4831 O   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

C₄₈H₄₄O₁₆

Average Mass

876.8640 Da

Monoisotopic Mass

876.26294 Da

IUPAC Name

(1R,8S,9S,16R)-11-[(1R,2S)-2-{3,5-dihydroxy-2-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,9,12-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(C1=C(O[H])C([H])=C2O[C@@]([H])(C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@@]3([H])C2=C1[C@@]([H])(O[H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C(O[H])C([H])=C(O[H])C([H])=C31)[C@]([H])(O[H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[C@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C48H44O16/c49-18-33-43(59)45(61)46(62)48(64-33)37-28(14-26(54)16-30(37)56)42(58)35(20-3-9-23(51)10-4-20)39-31(57)17-32-40-38(47(63-32)21-5-11-24(52)12-6-21)27-13-25(53)15-29(55)36(27)34(44(60)41(39)40)19-1-7-22(50)8-2-19/h1-17,33-35,38,42-62H,18H2/t33-,34-,35+,38+,42+,43-,44-,45+,46-,47-,48-/m0/s1

InChI Key

ALJGUCWTBMEQJV-MLKNDGJXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Hopea utilis	JEOL database	Ito, T., et al, Phytochem. Lett. 6, 193 (2013)

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	3.16	ALOGPS
logP	3.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	301.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	228.43 m³·mol⁻¹	ChemAxon
Polarizability	89.33 Å³	ChemAxon
Number of Rings	9	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

Ito, T., et al. (2013). Ito, T., et al, Phytochem. Lett. 6, 193 (2013) . Phytochem..

Showing NP-Card for hopeaside E (NP0042157)

MOL for NP0042157 (hopeaside E)

3D MOL for NP0042157 (hopeaside E)

3D SDF for NP0042157 (hopeaside E)

3D-SDF for NP0042157 (hopeaside E)

PDB for NP0042157 (hopeaside E)

3D PDB for NP0042157 (hopeaside E)

SMILES for NP0042157 (hopeaside E)

INCHI for NP0042157 (hopeaside E)

Structure for NP0042157 (hopeaside E)

3D Structure for NP0042157 (hopeaside E)