NP-MRD: Showing NP-Card for Mongolicanin (NP0056478)

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Record Information

Version

2.0

Created at

2022-04-28 02:15:20 UTC

Updated at

2022-04-28 02:15:20 UTC

NP-MRD ID

NP0056478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mongolicanin

Description

(1R,2R,20R,42S,46R)-46-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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 belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Mongolicanin is found in Quercus mongolica . Based on a literature review very few articles have been published on (1R,2R,20R,42S,46R)-46-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204152D          

108122  0  0  1  0            999 V2000
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M  END

     RDKit          3D

158172  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204152D          

108122  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0056478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C71H50O37/c72-20-3-1-14(5-23(20)75)60-31(83)7-16-22(74)11-25(77)36(62(16)104-60)40-37-26(78)12-27(79)38(64(37)105-61(57(40)94)15-2-4-21(73)24(76)6-15)44-43-46-42(55(92)59(96)56(43)93)41-45-39(53(90)58(95)54(41)91)35-19(10-30(82)49(86)52(35)89)68(98)103-32-13-102-67(97)17-8-28(80)47(84)50(87)33(17)34-18(9-29(81)48(85)51(34)88)69(99)106-63(32)66(108-71(45)101)65(44)107-70(46)100/h1-6,8-12,31-32,40,44,57,60-61,63,65-66,72-96H,7,13H2/t31-,32+,40-,44-,57-,60-,61+,63+,65-,66-/m0/s1

> <INCHI_KEY>
KYQYNHLZFNMUKF-YKTXMGBLSA-N

> <FORMULA>
C71H50O37

> <MOLECULAR_WEIGHT>
1495.144

> <EXACT_MASS>
1494.20309255

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
137.59519179772371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,20R,42S,46R)-46-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.586205722666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.575685964341241

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.152492370001767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.176142614342393

> <JCHEM_POLAR_SURFACE_AREA>
655.7100000000003

> <JCHEM_REFRACTIVITY>
356.4955999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,20R,42S,46R)-46-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      18.461   0.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.850   0.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.967  -1.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.696  -2.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.307  -1.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.190  -0.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.779  -1.901   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.166  -0.489   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.596  -2.888   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.134  -4.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.540  -5.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.262  -6.766   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.204  -7.121   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.617  -6.508   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.603  -7.691   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.474  -5.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.793  -6.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.141  -5.279   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.170  -3.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.851  -2.944   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.503  -3.689   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.114  -2.063   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      23.518  -2.995   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      23.460  -6.074   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.836  -6.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.381  -8.341   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.303  -9.575   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.841  -8.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.291  -8.882   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.566 -10.397   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.391 -11.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.942 -10.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.666  -9.359   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.085  -8.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.055 -10.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.548  -9.823   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.071  -8.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.101  -7.214   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.744  -7.495   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.874  -6.449   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.345  -6.905   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.533  -4.947   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.663  -3.901   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.589  -2.896   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.910  -4.402   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.767  -5.433   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.088  -6.939   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.302  -4.959   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.158  -5.990   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.693  -5.515   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.372  -4.009   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.515  -2.978   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.980  -3.452   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.124  -2.421   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.353  -1.088   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.813  -1.089   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.042   0.244   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.811   1.578   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.351   1.579   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.122   0.246   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.662   0.248   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.431   1.582   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.660   2.915   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.120   2.914   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.348   4.247   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.808   4.245   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.037   5.578   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.806   6.913   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.346   6.914   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.117   5.581   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      11.657   5.582   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      12.426   6.917   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.655   8.250   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.115   8.248   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.424   9.584   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      13.966   6.918   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.735   8.252   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.275   8.254   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.046   6.921   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      16.277   5.586   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.737   5.585   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      18.586   6.922   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      17.044   9.588   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       7.035   8.246   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       7.040   2.911   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      12.428   4.249   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      13.971   1.583   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      14.742   0.250   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      16.282   0.251   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      17.051   1.586   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      16.280   2.919   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      14.740   2.918   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      18.515   2.063   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      17.788   0.573   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       6.403   2.203   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       6.281  -1.252   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       7.194  -1.472   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       4.907  -3.535   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       5.550  -6.547   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       6.565  -8.040   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       7.519 -10.968   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      10.532 -11.606   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      11.767 -11.870   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      14.667 -12.908   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      17.016 -10.916   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      21.355  -2.174   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      21.121   0.897   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      19.269   2.005   0.000  0.00  0.00           O+0
CONECT    1    2    6  108                                                  
CONECT    2    1    3  107                                                  
CONECT    3    2    4  106                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    4   16                                                  
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   18                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31  105                                                  
CONECT   31   30   32  104                                                  
CONECT   32   31   33  103                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36  102                                                  
CONECT   36   35   37  101                                                  
CONECT   37   36   38  100                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   10   44                                                  
CONECT   44   43   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   38   50                                                  
CONECT   50   49   51   99                                                  
CONECT   51   50   52   98                                                  
CONECT   52   51   53   97                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   44   55                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   96                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   95                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   87                                                  
CONECT   63   62   64   86                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   85                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   84                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   65   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   76                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73   69                                                       
CONECT   75   73                                                            
CONECT   76   72   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80   82                                                  
CONECT   80   79   81                                                       
CONECT   81   80   76                                                       
CONECT   82   79                                                            
CONECT   83   78                                                            
CONECT   84   68                                                            
CONECT   85   66                                                            
CONECT   86   63                                                            
CONECT   87   62   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   94                                                  
CONECT   90   89   91   93                                                  
CONECT   91   90   92                                                       
CONECT   92   91   87                                                       
CONECT   93   90                                                            
CONECT   94   89                                                            
CONECT   95   58                                                            
CONECT   96   56                                                            
CONECT   97   52                                                            
CONECT   98   51                                                            
CONECT   99   50                                                            
CONECT  100   37                                                            
CONECT  101   36                                                            
CONECT  102   35                                                            
CONECT  103   32                                                            
CONECT  104   31                                                            
CONECT  105   30                                                            
CONECT  106    3                                                            
CONECT  107    2                                                            
CONECT  108    1                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  244    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₁H₅₀O₃₇

Average Mass

1495.1440 Da

Monoisotopic Mass

1494.20309 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C71H50O37/c72-20-3-1-14(5-23(20)75)60-31(83)7-16-22(74)11-25(77)36(62(16)104-60)40-37-26(78)12-27(79)38(64(37)105-61(57(40)94)15-2-4-21(73)24(76)6-15)44-43-46-42(55(92)59(96)56(43)93)41-45-39(53(90)58(95)54(41)91)35-19(10-30(82)49(86)52(35)89)68(98)103-32-13-102-67(97)17-8-28(80)47(84)50(87)33(17)34-18(9-29(81)48(85)51(34)88)69(99)106-63(32)66(108-71(45)101)65(44)107-70(46)100/h1-6,8-12,31-32,40,44,57,60-61,63,65-66,72-96H,7,13H2/t31-,32+,40-,44-,57-,60-,61+,63+,65-,66-/m0/s1

InChI Key

KYQYNHLZFNMUKF-YKTXMGBLSA-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
Quercus mongolica	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
B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Pentacarboxylic acid or derivatives
Flavan
Gallic acid or derivatives
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.77	ALOGPS
logP	5.59	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	655.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	356.5 m³·mol⁻¹	ChemAxon
Polarizability	137.6 Å³	ChemAxon
Number of Rings	15	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

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

163183870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mongolicanin (NP0056478)

MOL for NP0056478 (Mongolicanin)

3D MOL for NP0056478 (Mongolicanin)

3D SDF for NP0056478 (Mongolicanin)

3D-SDF for NP0056478 (Mongolicanin)

PDB for NP0056478 (Mongolicanin)

3D PDB for NP0056478 (Mongolicanin)

SMILES for NP0056478 (Mongolicanin)

INCHI for NP0056478 (Mongolicanin)

Structure for NP0056478 (Mongolicanin)

3D Structure for NP0056478 (Mongolicanin)