NP-MRD: Showing NP-Card for Eugenigrandin A (NP0045692)

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Record Information

Version

2.0

Created at

2022-03-17 19:35:53 UTC

Updated at

2022-03-17 19:35:53 UTC

NP-MRD ID

NP0045692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eugenigrandin A

Description

Eugenigrandin A is found in Anogeissus acuminata var. lanceolata, Quercus petraea and Syzygium aqueum .

Structure

MOL SDF PDB SMILES InChI


  Mrv1533007131513222D          

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M  END


  Mrv1533007131513222D          

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    8.6342   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420   -4.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8947   -2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920   -0.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6738   -0.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    1.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -3.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    0.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -1.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -1.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -0.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -3.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  2  0  0  0  0
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 53 13  1  0  0  0  0
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 55 33  1  0  0  0  0
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 49 93  1  1  0  0  0
 50 94  1  1  0  0  0
 51 95  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,21-22,31,47,49-51,57-77H,3,8H2/t21-,22+,31?,47+,49-,50+,51-/m0/s1

> <INCHI_KEY>
RAGDRWAJGDFGKH-UZOKVCPJSA-N

> <FORMULA>
C56H38O32

> <MOLECULAR_WEIGHT>
1222.888

> <EXACT_MASS>
1222.134619064

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
108.13137304259502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.9620024026666663

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.575685965652073

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.152492371373074

> <JCHEM_PKA_STRONGEST_BASIC>
-6.176142614261178

> <JCHEM_POLAR_SURFACE_AREA>
565.5600000000002

> <JCHEM_REFRACTIVITY>
285.9681999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       5.294   3.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.342   5.270   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.303   1.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.415   0.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.057  -7.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.488   0.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.229  -2.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.113  -1.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.812   3.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.772   0.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.455  -1.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.637  -5.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.329  -1.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.759  -0.904   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.712  -2.614   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.307   4.743   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.355   6.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.940  -0.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.550  -7.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.245   1.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.316   2.906   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.613  -2.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.015  -3.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.709  -4.580   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.923  -1.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.725  -1.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.189  -3.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.150  -0.916   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.430   0.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.169  -0.495   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.207  -1.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.036  -2.772   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.547  -1.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.838   6.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.500  -2.102   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.623  -6.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.162   0.649   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.537  -3.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.203  -4.957   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.323  -0.883   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.570  -2.573   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.264  -0.209   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.939   1.736   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.545   1.052   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.567  -1.021   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.446   2.140   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.798   2.642   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.255   0.014   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.745  -4.298   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.580  -3.316   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.219  -4.899   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.209  -0.731   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.964  -0.294   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.137  -6.034   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.151  -2.531   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.123  -4.268   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.460  -1.018   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.098  -3.962   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.790   4.480   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.885   7.898   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.292   0.404   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.864  -9.182   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.650   2.895   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.041   4.464   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.851   7.371   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.117  -1.626   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.825  -7.615   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.877   1.217   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.499  -4.893   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.737  -3.908   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.225  -1.627   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.564  -3.940   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -0.685   1.622   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.302   3.350   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.937   2.490   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -3.124  -0.254   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.948   3.678   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      11.233   0.687   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       4.621   1.041   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.580  -7.632   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       1.798  -3.414   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       1.561  -5.900   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.671  -0.644   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       5.076  -1.752   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       7.268   1.197   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       7.686  -5.517   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       4.128  -3.623   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       3.545  -5.180   0.000  0.00  0.00           O+0
HETATM   89  H   UNK     0       8.379   4.129   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.082  -3.226   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.622  -0.212   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.785   1.460   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.335  -5.783   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.247  -2.544   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.835  -6.390   0.000  0.00  0.00           H+0
CONECT    1    9   16                                                       
CONECT    2    9   17                                                       
CONECT    3   10   21                                                       
CONECT    4   11   18                                                       
CONECT    5   12   19                                                       
CONECT    6   13   20                                                       
CONECT    7   14   15                                                       
CONECT    8   22   83                                                       
CONECT    9    1    2   47                                                  
CONECT   10    3   14   48                                                  
CONECT   11    4   23   52                                                  
CONECT   12    5   24   54                                                  
CONECT   13    6   25   53                                                  
CONECT   14    7   10   57                                                  
CONECT   15    7   26   58                                                  
CONECT   16    1   34   59                                                  
CONECT   17    2   34   60                                                  
CONECT   18    4   35   61                                                  
CONECT   19    5   36   62                                                  
CONECT   20    6   37   63                                                  
CONECT   21    3   47   64   89                                             
CONECT   22    8   49   84   90                                             
CONECT   23   11   24   38                                                  
CONECT   24   12   23   39                                                  
CONECT   25   13   27   40                                                  
CONECT   26   15   31   48                                                  
CONECT   27   25   32   41                                                  
CONECT   28   29   32   42                                                  
CONECT   29   28   33   43                                                  
CONECT   30   31   33   44                                                  
CONECT   31   26   30   50   91                                             
CONECT   32   27   28   56                                                  
CONECT   33   29   30   55                                                  
CONECT   34   16   17   65                                                  
CONECT   35   18   38   66                                                  
CONECT   36   19   39   67                                                  
CONECT   37   20   40   68                                                  
CONECT   38   23   35   69                                                  
CONECT   39   24   36   70                                                  
CONECT   40   25   37   71                                                  
CONECT   41   27   45   72                                                  
CONECT   42   28   45   73                                                  
CONECT   43   29   46   74                                                  
CONECT   44   30   46   75                                                  
CONECT   45   41   42   76                                                  
CONECT   46   43   44   77                                                  
CONECT   47    9   21   85   92                                             
CONECT   48   10   26   85                                                  
CONECT   49   22   51   86   93                                             
CONECT   50   31   51   87   94                                             
CONECT   51   49   50   88   95                                             
CONECT   52   11   78   83                                                  
CONECT   53   13   79   84                                                  
CONECT   54   12   80   86                                                  
CONECT   55   33   81   87                                                  
CONECT   56   32   82   88                                                  
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   52                                                            
CONECT   79   53                                                            
CONECT   80   54                                                            
CONECT   81   55                                                            
CONECT   82   56                                                            
CONECT   83    8   52                                                       
CONECT   84   22   53                                                       
CONECT   85   47   48                                                       
CONECT   86   49   54                                                       
CONECT   87   50   55                                                       
CONECT   88   51   56                                                       
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   31                                                            
CONECT   92   47                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  212    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₃₈O₃₂

Average Mass

1222.8880 Da

Monoisotopic Mass

1222.13462 Da

IUPAC Name

(1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

Traditional Name

CAS Registry Number

145826-25-1

SMILES

[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]12[H]

InChI Identifier

InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39(24)70)54(80)86-49(22)51(88-56(32)82)50(31)87-55(33)81/h1-2,4-7,21-22,31,47,49-51,57-77H,3,8H2/t21-,22+,31?,47+,49-,50+,51-/m0/s1

InChI Key

RAGDRWAJGDFGKH-UZOKVCPJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anogeissus acuminata	Plant	KNApSAcK
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Quercus petraea	Plant	KNApSAcK
Syzygium aqueum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Epigallocatechin
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Pentacarboxylic acid or derivatives
Gallic acid or derivatives
Chromane
Benzopyran
Isochromane
2-benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.3	ALOGPS
logP	3.96	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	565.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	285.97 m³·mol⁻¹	ChemAxon
Polarizability	108.13 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001649

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Eugenigrandin A (NP0045692)

MOL for NP0045692 (Eugenigrandin A)

3D MOL for NP0045692 (Eugenigrandin A)

3D SDF for NP0045692 (Eugenigrandin A)

3D-SDF for NP0045692 (Eugenigrandin A)

PDB for NP0045692 (Eugenigrandin A)

3D PDB for NP0045692 (Eugenigrandin A)

SMILES for NP0045692 (Eugenigrandin A)

INCHI for NP0045692 (Eugenigrandin A)

Structure for NP0045692 (Eugenigrandin A)

3D Structure for NP0045692 (Eugenigrandin A)