NP-MRD: Showing NP-Card for Cornusiin A (NP0074228)

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Record Information

Version

2.0

Created at

2022-04-28 19:23:29 UTC

Updated at

2022-04-28 19:23:30 UTC

NP-MRD ID

NP0074228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cornusiin A

Description

(1R,2S)-1-[(10S,11S)-17-[6-({[(1S,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-2-(3,4,5-trihydroxybenzoyloxy)propyl 3,4,5-trihydroxybenzoate 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 A is found in Camptotheca acuminata, Cornus officinalis , Punica granatum and Reaumuria hirtella. Based on a literature review very few articles have been published on (1R,2S)-1-[(10S,11S)-17-[6-({[(1S,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-2-(3,4,5-trihydroxybenzoyloxy)propyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221232D          

112121  0  0  1  0            999 V2000
    6.4141  -10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

162171  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282221232D          

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M  END
> <DATABASE_ID>
NP0074228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]([C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O)[C@@H](O)COC2=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70)60(112-63(98)18-5-28(75)45(85)29(76)6-18)58-34(81)14-104-64(99)19-7-30(77)46(86)51(91)39(19)40-20(66(101)110-58)8-31(78)47(87)52(40)92/h1-13,34-35,37-38,57-60,71-95H,14-15H2/t34-,35+,37-,38-,57+,58+,59+,60-/m1/s1

> <INCHI_KEY>
CGTQPVKZNROYFH-OPJJOPNBSA-N

> <FORMULA>
C68H50O44

> <MOLECULAR_WEIGHT>
1571.104

> <EXACT_MASS>
1570.16749489

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
139.10161616396994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(11S,12S)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2S)-3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.9186757239999994

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.24221338011244

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.561243925811873

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910969331729064

> <JCHEM_POLAR_SURFACE_AREA>
759.5200000000006

> <JCHEM_REFRACTIVITY>
357.1671

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(11S,12S)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2S)-3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate

> <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      11.973 -19.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.205 -21.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.412 -21.102   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.302 -20.035   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.814 -23.739   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.291 -23.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.182 -22.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.663 -22.452   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.431 -20.929   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.808 -20.238   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.923 -21.300   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.489 -18.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.011 -18.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.572 -17.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.610 -15.828   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.087 -16.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.527 -17.494   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.125 -14.857   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.603 -15.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.042 -16.523   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.520 -16.755   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.558 -15.552   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.119 -14.118   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.641 -13.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.202 -12.452   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.724 -12.220   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.240 -11.249   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.800  -9.815   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.323  -9.583   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.285 -10.786   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.839  -8.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.316  -8.844   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.756 -10.278   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.717 -11.481   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.233 -10.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.672 -11.944   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.850 -12.176   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.812 -10.973   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.251  -9.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.271  -9.307   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.213  -8.336   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.334 -11.205   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.411 -13.610   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.399  -7.178   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.070  -6.961   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.375  -7.779   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.556  -6.791   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.982  -5.362   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.443  -5.420   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.492  -3.756   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.504  -2.575   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.987  -2.839   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.806  -3.827   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.458  -4.286   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.997  -4.221   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.411  -5.996   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.360  -3.298   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.095  -1.781   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.276  -0.793   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.723  -1.322   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.904  -0.334   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.012   0.724   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.649  -1.251   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.034  -1.128   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.551  -0.864   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.538  -2.045   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.009  -3.492   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.056  -1.781   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      11.080   0.582   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.459   0.300   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.919  -5.428   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.036 -15.784   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.959 -18.189   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       7.004 -17.726   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.170 -14.394   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.094 -16.799   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.311 -21.653   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       9.762 -25.417   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      10.750 -26.599   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      10.220 -28.045   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       8.703 -28.309   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      11.208 -29.226   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      12.725 -28.962   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      13.713 -30.143   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      13.183 -31.589   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.666 -31.854   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      10.679 -30.672   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      11.137 -33.300   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      14.171 -32.771   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      15.230 -29.878   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       8.245 -25.682   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       7.257 -24.500   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       5.740 -24.765   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       7.715 -27.128   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       6.198 -27.393   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       5.211 -26.211   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       5.669 -28.839   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       6.657 -30.020   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       6.127 -31.466   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       4.610 -31.731   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       3.622 -30.550   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       4.152 -29.103   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0       2.105 -30.814   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       4.081 -33.177   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       7.115 -32.648   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      13.639 -21.751   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      14.842 -20.789   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      14.610 -19.267   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      13.176 -18.706   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      13.883 -17.338   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      15.813 -18.305   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      16.276 -21.350   0.000  0.00  0.00           O+0
CONECT    1    2   13  109                                                  
CONECT    2    1    3  106                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   78                                                  
CONECT    7    6    8   77                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12    1   14                                                  
CONECT   14   13   15   76                                                  
CONECT   15   14   16   75                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   74                                                  
CONECT   21   20   22   73                                                  
CONECT   22   21   23   72                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   31   45   56                                                  
CONECT   45   44   46   71                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   67                                                  
CONECT   51   50   52   64                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   44                                                       
CONECT   57   53   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   52   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   51   65   70                                                  
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   50                                                       
CONECT   68   66                                                            
CONECT   69   65                                                            
CONECT   70   64                                                            
CONECT   71   45                                                            
CONECT   72   22                                                            
CONECT   73   21                                                            
CONECT   74   20                                                            
CONECT   75   15                                                            
CONECT   76   14                                                            
CONECT   77    7                                                            
CONECT   78    6   79   91                                                  
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   78   92   94                                                  
CONECT   92   91   93                                                       
CONECT   93   92                                                            
CONECT   94   91   95                                                       
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98  102                                                  
CONECT   98   97   99                                                       
CONECT   99   98  100  105                                                  
CONECT  100   99  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101   97                                                       
CONECT  103  101                                                            
CONECT  104  100                                                            
CONECT  105   99                                                            
CONECT  106    2  107                                                       
CONECT  107  106  108  112                                                  
CONECT  108  107  109  111                                                  
CONECT  109  108    1  110                                                  
CONECT  110  109                                                            
CONECT  111  108                                                            
CONECT  112  107                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  242    0
END

View in JSmol

Synonyms

Value

Source

(1R,2S)-1-[(10S,11S)-17-[6-({[(1S,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,11,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-2-(3,4,5-trihydroxybenzoyloxy)propyl 3,4,5-trihydroxybenzoic acid

Generator

Chemical Formula

C₆₈H₅₀O₄₄

Average Mass

1571.1040 Da

Monoisotopic Mass

1570.16749 Da

IUPAC Name

(1S,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2-(2-{[(11S,12S)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1R,2S)-3-oxo-1,2-bis(3,4,5-trihydroxybenzoyloxy)propyl]-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoyloxy)-3-oxopropyl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]([C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C=O)[C@@H](O)COC2=O)C=O

InChI Identifier

InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70)60(112-63(98)18-5-28(75)45(85)29(76)6-18)58-34(81)14-104-64(99)19-7-30(77)46(86)51(91)39(19)40-20(66(101)110-58)8-31(78)47(87)52(40)92/h1-13,34-35,37-38,57-60,71-95H,14-15H2/t34-,35+,37-,38-,57+,58+,59+,60-/m1/s1

InChI Key

CGTQPVKZNROYFH-OPJJOPNBSA-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
Camptotheca acuminata	Plant	KNApSAcK
Cornus officinalis	Plant	KNApSAcK
Punica granatum	Plant	KNApSAcK
Reaumuria hirtella	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
Monosaccharide
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
Carbonyl group
Aldehyde
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	3.83	ALOGPS
logP	3.92	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	759.52 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	357.17 m³·mol⁻¹	ChemAxon
Polarizability	139.1 Å³	ChemAxon
Number of Rings	10	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

162972009

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cornusiin A (NP0074228)

MOL for NP0074228 (Cornusiin A)

3D MOL for NP0074228 (Cornusiin A)

3D SDF for NP0074228 (Cornusiin A)

3D-SDF for NP0074228 (Cornusiin A)

PDB for NP0074228 (Cornusiin A)

3D PDB for NP0074228 (Cornusiin A)

SMILES for NP0074228 (Cornusiin A)

INCHI for NP0074228 (Cornusiin A)

Structure for NP0074228 (Cornusiin A)

3D Structure for NP0074228 (Cornusiin A)