NP-MRD: Showing NP-Card for Cocciferin D2 (NP0080216)

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Record Information

Version

2.0

Created at

2022-04-29 01:16:15 UTC

Updated at

2022-04-29 01:16:16 UTC

NP-MRD ID

NP0080216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cocciferin D2

Description

(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-7-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. Cocciferin D2 is found in Quercus coccifera . Based on a literature review very few articles have been published on (1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]Nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-7-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203162D          

134150  0  0  1  0            999 V2000
   10.5707    8.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897    7.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525    7.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6963    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773    7.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145    8.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9955    8.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211    6.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    6.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143    7.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    5.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4599    4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5177   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3890   -2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6682   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2615   -0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292203162D          

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 30 31  1  0  0  0  0
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 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
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 56 62  1  0  0  0  0
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 68 69  2  0  0  0  0
 63 69  1  0  0  0  0
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 36 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  6  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 78 83  1  0  0  0  0
 83 84  1  0  0  0  0
 74 84  1  0  0  0  0
 84 85  1  1  0  0  0
 82 86  1  0  0  0  0
 81 87  1  0  0  0  0
 80 88  1  0  0  0  0
 67 89  1  0  0  0  0
 66 90  1  0  0  0  0
 29 91  1  0  0  0  0
 28 92  1  0  0  0  0
 13 93  1  0  0  0  0
 94 93  1  6  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 12 96  1  0  0  0  0
 96 97  1  6  0  0  0
 97 98  1  0  0  0  0
 98 99  2  0  0  0  0
 98100  1  0  0  0  0
100101  2  0  0  0  0
  2101  1  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
100105  1  0  0  0  0
104106  1  0  0  0  0
103107  1  0  0  0  0
102108  1  0  0  0  0
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109110  1  0  0  0  0
110111  2  0  0  0  0
110112  1  0  0  0  0
112113  2  0  0  0  0
113114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
116117  2  0  0  0  0
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119120  1  0  0  0  0
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120122  1  0  0  0  0
122123  1  0  0  0  0
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119124  1  0  0  0  0
124125  2  0  0  0  0
125126  1  0  0  0  0
126127  2  0  0  0  0
118127  1  0  0  0  0
127128  1  0  0  0  0
126129  1  0  0  0  0
125130  1  0  0  0  0
116131  1  0  0  0  0
115132  1  0  0  0  0
114133  1  0  0  0  0
  1134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]5O[C@@H]6COC(=O)C7=C(C(O)=C(O)C(O)=C7)C7=C(O)C(O)=C(O)C=C7C(=O)O[C@@H]6[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C7)C7=C(O)C(O)=C(O)C=C7C(=O)O[C@@H]56)C=C4C(=O)O[C@@H]1[C@H]2OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18)125-26-8-17-34(56(104)49(26)97)30-12(2-20(84)43(91)51(30)99)72(113)123-9-27-66(128-78(17)119)69-68-61(109)41-40(81(122)130-68)38(59(107)63(111)60(41)108)37-39(80(121)132-69)36(57(105)62(110)58(37)106)35-16(74(115)126-27)6-24(88)47(95)55(35)103/h1-8,27-28,61,66-71,82-112H,9-10H2/t27-,28-,61-,66+,67+,68+,69-,70+,71-,82+/m1/s1

> <INCHI_KEY>
BMTRLZLCNOUQLK-NLNQAKQVSA-N

> <FORMULA>
C82H52O52

> <MOLECULAR_WEIGHT>
1869.266

> <EXACT_MASS>
1868.142461914

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
161.34603975614058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
30

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-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(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaen-7-yl]oxy}benzoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.3949795599999995

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
17

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
7.302155374709053

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.773977744378263

> <JCHEM_PKA_STRONGEST_BASIC>
-5.91111723121658

> <JCHEM_POLAR_SURFACE_AREA>
888.3600000000006

> <JCHEM_REFRACTIVITY>
423.7916999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-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(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaen-7-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      19.732  15.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.461  14.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.578  13.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.966  12.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.238  13.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.120  14.954   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.392  15.823   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.626  12.752   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.958  11.793   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.267  13.565   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.424  10.811   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.153   9.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.270   8.406   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.658   7.740   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.776   6.204   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.505   5.335   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.164   5.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.281   4.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.670   3.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.941   4.205   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.824   5.741   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.435   6.407   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.095   6.610   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      23.329   3.539   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.787   1.801   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.010   3.133   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.127   1.598   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.516   0.931   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.633  -0.604   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.362  -1.474   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.973  -0.807   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.856   0.728   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.445  -0.997   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.832   0.415   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.262  -1.984   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.801  -3.453   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.206  -4.938   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.982  -5.737   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.871  -6.217   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.283  -5.604   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.270  -6.787   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.140  -4.324   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.170  -2.785   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.518  -2.040   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.837  -2.835   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.807  -4.375   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.459  -5.120   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      23.126  -5.170   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      23.185  -2.091   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.781  -1.159   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.503  -5.966   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.047  -7.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.969  -8.671   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.507  -7.459   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.333  -8.455   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.608  -9.970   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.058 -10.489   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.232  -9.493   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.957  -7.978   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.682 -10.012   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.333 -12.004   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.433 -10.966   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.751  -8.093   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.721  -9.238   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      10.198 -10.702   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.215  -8.919   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.738  -7.455   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.767  -6.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.410  -6.591   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.540  -5.545   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      13.011  -6.001   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.199  -4.043   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      12.330  -2.997   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.255  -1.992   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      11.577  -3.498   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      10.433  -4.529   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      10.755  -6.035   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       8.968  -4.054   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.825  -5.086   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.360  -4.611   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.038  -3.105   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       7.182  -2.074   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.647  -2.548   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.790  -1.517   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       9.469  -0.011   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       6.860  -0.568   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       4.573  -2.630   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       5.216  -5.643   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       6.231  -7.136   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       7.185 -10.064   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      21.021  -1.270   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      21.055   0.887   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      14.999   7.537   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      13.610   8.203   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      13.493   9.738   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      14.764  10.608   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      14.647  12.143   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      15.918  13.013   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      17.307  12.346   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      15.801  14.548   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      17.072  15.417   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      16.955  16.953   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      15.567  17.619   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      14.295  16.750   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      14.413  15.214   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      12.907  17.416   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      15.449  19.155   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      18.226  17.822   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      12.564  10.967   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      11.119  11.498   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0      11.221  13.035   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0       9.616  11.163   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       9.210  12.649   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       7.721  13.041   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       6.637  11.946   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       7.043  10.461   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       8.532  10.069   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       8.212   8.563   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       8.757   7.123   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       9.994   6.206   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0       9.463   4.760   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      11.531   6.103   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      12.879   6.848   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       7.782   5.930   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0       6.262   6.179   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0       5.717   7.619   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0       6.692   8.811   0.000  0.00  0.00           C+0
HETATM  128  O   UNK     0       6.147  10.251   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       4.197   7.867   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       5.288   4.986   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       5.959   9.367   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       5.147  12.338   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       7.315  14.526   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      19.615  17.156   0.000  0.00  0.00           O+0
CONECT    1    2    6  134                                                  
CONECT    2    1    3  101                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   96                                                  
CONECT   13   12   14   93                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   92                                                  
CONECT   29   28   30   91                                                  
CONECT   30   29   31   43                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   73                                                  
CONECT   37   36   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   30   44                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46                                                            
CONECT   49   45                                                            
CONECT   50   44                                                            
CONECT   51   37   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56   63                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   55   64   69                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   90                                                  
CONECT   67   66   68   89                                                  
CONECT   68   67   69   79                                                  
CONECT   69   68   63   70                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   36   74                                                  
CONECT   74   73   75   84                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   83                                                  
CONECT   79   78   68   80                                                  
CONECT   80   79   81   88                                                  
CONECT   81   80   82   87                                                  
CONECT   82   81   83   86                                                  
CONECT   83   82   78   84                                                  
CONECT   84   83   74   85                                                  
CONECT   85   84                                                            
CONECT   86   82                                                            
CONECT   87   81                                                            
CONECT   88   80                                                            
CONECT   89   67                                                            
CONECT   90   66                                                            
CONECT   91   29                                                            
CONECT   92   28                                                            
CONECT   93   13   94                                                       
CONECT   94   93   95  123                                                  
CONECT   95   94   96  109                                                  
CONECT   96   95   12   97                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  105                                                  
CONECT  101  100    2  102                                                  
CONECT  102  101  103  108                                                  
CONECT  103  102  104  107                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104  100                                                       
CONECT  106  104                                                            
CONECT  107  103                                                            
CONECT  108  102                                                            
CONECT  109   95  110                                                       
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113  117                                                  
CONECT  113  112  114                                                       
CONECT  114  113  115  133                                                  
CONECT  115  114  116  132                                                  
CONECT  116  115  117  131                                                  
CONECT  117  116  112  118                                                  
CONECT  118  117  119  127                                                  
CONECT  119  118  120  124                                                  
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120  123                                                       
CONECT  123  122   94                                                       
CONECT  124  119  125                                                       
CONECT  125  124  126  130                                                  
CONECT  126  125  127  129                                                  
CONECT  127  126  118  128                                                  
CONECT  128  127                                                            
CONECT  129  126                                                            
CONECT  130  125                                                            
CONECT  131  116                                                            
CONECT  132  115                                                            
CONECT  133  114                                                            
CONECT  134    1                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  300    0
END

View in JSmol

Synonyms

Value

Source

(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0,.0,.0,.0,.0,]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1,.0,.0,.0,.0,.0,.0,]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy}benzoic acid

Generator

Chemical Formula

C₈₂H₅₂O₅₂

Average Mass

1869.2660 Da

Monoisotopic Mass

1868.14246 Da

IUPAC Name

(1S,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-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(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaen-7-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]5O[C@@H]6COC(=O)C7=C(C(O)=C(O)C(O)=C7)C7=C(O)C(O)=C(O)C=C7C(=O)O[C@@H]6[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C7)C7=C(O)C(O)=C(O)C=C7C(=O)O[C@@H]56)C=C4C(=O)O[C@@H]1[C@H]2OC3=O

InChI Identifier

InChI=1S/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18)125-26-8-17-34(56(104)49(26)97)30-12(2-20(84)43(91)51(30)99)72(113)123-9-27-66(128-78(17)119)69-68-61(109)41-40(81(122)130-68)38(59(107)63(111)60(41)108)37-39(80(121)132-69)36(57(105)62(110)58(37)106)35-16(74(115)126-27)6-24(88)47(95)55(35)103/h1-8,27-28,61,66-71,82-112H,9-10H2/t27-,28-,61-,66+,67+,68+,69-,70+,71-,82+/m1/s1

InChI Key

BMTRLZLCNOUQLK-NLNQAKQVSA-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 coccifera	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
2-benzopyran
Isochromane
Benzopyran
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
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
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	3.76	ALOGPS
logP	5.39	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.77	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	30	ChemAxon
Polar Surface Area	888.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	423.79 m³·mol⁻¹	ChemAxon
Polarizability	161.35 Å³	ChemAxon
Number of Rings	17	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

162866421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cocciferin D2 (NP0080216)

MOL for NP0080216 (Cocciferin D2)

3D MOL for NP0080216 (Cocciferin D2)

3D SDF for NP0080216 (Cocciferin D2)

3D-SDF for NP0080216 (Cocciferin D2)

PDB for NP0080216 (Cocciferin D2)

3D PDB for NP0080216 (Cocciferin D2)

SMILES for NP0080216 (Cocciferin D2)

INCHI for NP0080216 (Cocciferin D2)

Structure for NP0080216 (Cocciferin D2)

3D Structure for NP0080216 (Cocciferin D2)