NP-MRD: Showing NP-Card for Cornusiin E (NP0074231)

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Record Information

Version

2.0

Created at

2022-04-28 19:23:39 UTC

Updated at

2022-04-28 19:23:39 UTC

NP-MRD ID

NP0074231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cornusiin E

Description

(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}benzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Cornusiin E is found in Cornus officinalis and Tellima grandiflora. Based on a literature review very few articles have been published on (10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221232D          

134147  0  0  1  0            999 V2000
   15.9551    3.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3993    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1740    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1652304282221232D          

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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 56 57  2  0  0  0  0
  7 57  1  0  0  0  0
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 55 60  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
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 65 68  1  0  0  0  0
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 62 70  1  0  0  0  0
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 70 72  1  0  0  0  0
 73 72  1  6  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 76 75  1  6  0  0  0
 76 77  1  0  0  0  0
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 79 80  1  0  0  0  0
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 98 99  2  0  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
 76101  1  0  0  0  0
 97102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
 96105  1  0  0  0  0
105106  1  0  0  0  0
104107  1  0  0  0  0
103108  1  0  0  0  0
 95109  1  0  0  0  0
109110  2  0  0  0  0
110111  1  0  0  0  0
111112  2  0  0  0  0
 94112  1  0  0  0  0
111113  1  0  0  0  0
110114  1  0  0  0  0
109115  1  0  0  0  0
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116117  1  0  0  0  0
117118  2  0  0  0  0
117119  1  0  0  0  0
119120  2  0  0  0  0
120121  1  0  0  0  0
121122  2  0  0  0  0
122123  1  0  0  0  0
123124  2  0  0  0  0
119124  1  0  0  0  0
123125  1  0  0  0  0
122126  1  0  0  0  0
121127  1  0  0  0  0
  6128  1  0  0  0  0
128129  2  0  0  0  0
129130  1  0  0  0  0
130131  2  0  0  0  0
  5131  1  0  0  0  0
130132  1  0  0  0  0
129133  1  0  0  0  0
128134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]4[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44+,65-,66-,67-,68+,69+,70-,81+,82+/m1/s1

> <INCHI_KEY>
DPFDPBNAIOIBJC-WHGVSUJTSA-N

> <FORMULA>
C82H58O52

> <MOLECULAR_WEIGHT>
1875.314

> <EXACT_MASS>
1874.189412108

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
164.43174561776686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
8.359526181333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.243074578008146

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.561479440277819

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910949247770049

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000006

> <JCHEM_REFRACTIVITY>
425.85209999999967

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate

> <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      29.783   6.452   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      29.143   7.852   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      27.848   8.685   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      28.281  10.163   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      26.308   8.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.012   7.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.372   6.452   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.591   4.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.600   3.763   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.767   2.468   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.078   3.330   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      28.555   3.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.564   4.927   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      31.076   4.636   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.580   3.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.571   2.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.059   2.308   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.050   1.144   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      28.554  -0.311   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      30.066  -0.602   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.546  -1.475   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.049  -2.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.041  -4.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.529  -3.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.025  -2.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.033  -1.183   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.513  -2.056   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.520  -4.966   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      27.544  -5.549   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      31.075   0.561   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      32.587   0.270   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      33.595   1.434   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      33.091  -1.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.603  -1.477   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.106  -2.932   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.098  -4.096   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.586  -3.805   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.082  -2.349   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      31.577  -4.968   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      34.602  -5.551   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      36.619  -3.224   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      33.092   2.889   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      34.100   4.053   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      35.612   3.762   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      33.596   5.508   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.084   5.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.581   7.255   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.589   8.419   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.101   8.127   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.605   6.672   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.110   9.291   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      32.085   9.874   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      30.068   7.546   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      23.381   3.975   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.951   4.548   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.732   6.072   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.943   7.024   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      22.723   8.548   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.302   6.644   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.741   3.596   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      20.960   2.071   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.749   1.119   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.969  -0.405   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.398  -0.977   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.609  -0.025   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.390   1.499   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      23.600   2.451   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      24.038  -0.598   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.617  -2.502   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      18.320   1.692   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      18.101   3.216   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.109   0.740   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      15.679   1.312   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.460   2.837   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      14.031   3.409   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      12.820   2.457   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      13.039   0.933   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      14.469   0.360   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      14.688  -1.164   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      16.118  -1.736   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      17.328  -0.784   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      16.337  -3.261   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      17.767  -3.833   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.986  -5.357   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      16.775  -6.309   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.346  -5.737   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      15.126  -4.213   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      14.135  -6.689   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      16.994  -7.834   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      19.415  -5.930   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      12.400  -0.468   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      11.104  -1.301   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      11.538  -2.778   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       9.564  -1.301   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       8.268  -0.468   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.629   0.933   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       7.848   2.457   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       8.856   3.621   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       8.024   4.916   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      10.334   4.055   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      11.812   3.621   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       6.637   3.409   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       5.208   2.837   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       4.989   1.312   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       6.199   0.360   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0       5.980  -1.164   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       3.559   0.740   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       3.997   3.788   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0       6.900  -1.174   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       6.826  -2.712   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       8.122  -3.545   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       9.491  -2.839   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       8.049  -5.083   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       5.458  -3.418   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       5.465  -1.733   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      16.671   3.788   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      16.452   5.313   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      17.662   6.265   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      15.022   5.885   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      13.811   4.933   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      12.382   5.506   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      12.163   7.030   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      13.373   7.982   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      14.803   7.409   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      13.154   9.506   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      10.733   7.602   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      11.171   4.554   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0      23.643   8.558   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      23.570  10.096   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      24.865  10.929   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      26.234  10.223   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      24.792  12.467   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      22.201  10.802   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      22.208   9.117   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6  131                                                  
CONECT    6    5    7  128                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7    9   54                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    1   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   16   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   15   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54    8   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56    7   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   68                                                  
CONECT   66   65   61   67                                                  
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   64                                                            
CONECT   70   62   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75  116                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77  101                                                  
CONECT   77   76   78   91                                                  
CONECT   78   77   73   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   90                                                  
CONECT   85   84   86   89                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86   82                                                       
CONECT   88   86                                                            
CONECT   89   85                                                            
CONECT   90   84                                                            
CONECT   91   77   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95  112                                                  
CONECT   95   94   96  109                                                  
CONECT   96   95   97  105                                                  
CONECT   97   96   98  102                                                  
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100   76                                                       
CONECT  102   97  103                                                       
CONECT  103  102  104  108                                                  
CONECT  104  103  105  107                                                  
CONECT  105  104   96  106                                                  
CONECT  106  105                                                            
CONECT  107  104                                                            
CONECT  108  103                                                            
CONECT  109   95  110  115                                                  
CONECT  110  109  111  114                                                  
CONECT  111  110  112  113                                                  
CONECT  112  111   94                                                       
CONECT  113  111                                                            
CONECT  114  110                                                            
CONECT  115  109                                                            
CONECT  116   74  117                                                       
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  124                                                  
CONECT  120  119  121                                                       
CONECT  121  120  122  127                                                  
CONECT  122  121  123  126                                                  
CONECT  123  122  124  125                                                  
CONECT  124  123  119                                                       
CONECT  125  123                                                            
CONECT  126  122                                                            
CONECT  127  121                                                            
CONECT  128    6  129  134                                                  
CONECT  129  128  130  133                                                  
CONECT  130  129  131  132                                                  
CONECT  131  130    5                                                       
CONECT  132  130                                                            
CONECT  133  129                                                            
CONECT  134  128                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  294    0
END

View in JSmol

Synonyms

Value	Source
(10R,11S,12R,13S,15S)-3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}benzoic acid	Generator

Chemical Formula

C₈₂H₅₈O₅₂

Average Mass

1875.3140 Da

Monoisotopic Mass

1874.18941 Da

IUPAC Name

(10R,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 3,4,5-trihydroxy-2-{[(10R,11R,12S,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-5-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(OC4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]4[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44+,65-,66-,67-,68+,69+,70-,81+,82+/m1/s1

InChI Key

DPFDPBNAIOIBJC-WHGVSUJTSA-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
Cornus officinalis	Plant	KNApSAcK
Tellima grandiflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	4.23	ALOGPS
logP	8.36	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	425.85 m³·mol⁻¹	ChemAxon
Polarizability	164.43 Å³	ChemAxon
Number of Rings	14	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

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

162962634

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cornusiin E (NP0074231)

MOL for NP0074231 (Cornusiin E)

3D MOL for NP0074231 (Cornusiin E)

3D SDF for NP0074231 (Cornusiin E)

3D-SDF for NP0074231 (Cornusiin E)

PDB for NP0074231 (Cornusiin E)

3D PDB for NP0074231 (Cornusiin E)

SMILES for NP0074231 (Cornusiin E)

INCHI for NP0074231 (Cornusiin E)

Structure for NP0074231 (Cornusiin E)

3D Structure for NP0074231 (Cornusiin E)