NP-MRD: Showing NP-Card for Camellianin D (NP0334039)

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Record Information

Version

2.0

Created at

2024-09-09 21:47:02 UTC

Updated at

2024-09-09 21:47:02 UTC

NP-MRD ID

NP0334039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camellianin D

Description

Tannin constituent of Camellia japonica. Camellianin D is found in tea and fats and oils.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920422D          

145159  0  0  1  0            999 V2000
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M  END


  Mrv1652305221920422D          

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110 62  1  0  0  0  0
111 63  1  0  0  0  0
112 64  1  0  0  0  0
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114 75  2  0  0  0  0
115 76  2  0  0  0  0
116 77  2  0  0  0  0
117 78  2  0  0  0  0
118 79  2  0  0  0  0
119 80  2  0  0  0  0
120 81  2  0  0  0  0
121 82  2  0  0  0  0
122 83  1  0  0  0  0
123 15  1  0  0  0  0
123 77  1  0  0  0  0
124 16  1  0  0  0  0
124 76  1  0  0  0  0
125 41  1  0  0  0  0
125 68  1  0  0  0  0
126 42  1  0  0  0  0
126 83  1  0  0  0  0
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128 69  1  0  0  0  0
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129 79  1  0  0  0  0
130 71  1  0  0  0  0
130 80  1  0  0  0  0
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131 75  1  0  0  0  0
 72132  1  1  0  0  0
132 81  1  0  0  0  0
 74133  1  1  0  0  0
133 82  1  0  0  0  0
 39134  1  1  0  0  0
 40135  1  1  0  0  0
 42136  1  1  0  0  0
137 64  1  0  0  0  0
138 66  1  0  0  0  0
 69139  1  1  0  0  0
 70140  1  6  0  0  0
 71141  1  1  0  0  0
 72142  1  6  0  0  0
 73143  1  1  0  0  0
 74144  1  6  0  0  0
145 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(C1=C(O)C=C(O)C2=C1OC([H])(C1=CC(O)=C(O)C=C1)[C@]([H])(O)C2)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]3([H])C([H])(O)O[C@]4([H])COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]4([H])[C@]3([H])OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2C(=O)OC[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117)128-69)8-34(91)55(103)62(47)110)125-68-26(12-38(95)56(104)65(68)113)82(121)133-74-73(131-75(114)18-4-31(88)50(98)32(89)5-18)70-42(126-83(74)122)16-124-76(115)20-7-33(90)51(99)58(106)43(20)44-22(79(118)129-70)9-35(92)52(100)59(44)107/h1-5,7-14,39-40,42,64,66,69-74,83-113,122H,6,15-16H2/t39-,40-,42-,64?,66?,69-,70-,71+,72+,73+,74-,83?/m1/s1

> <INCHI_KEY>
HVRIHMHFMAINAY-PJXRUGNLSA-N

> <FORMULA>
C83H62O50

> <MOLECULAR_WEIGHT>
1859.3504

> <EXACT_MASS>
1858.230883084

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
195

> <JCHEM_AVERAGE_POLARIZABILITY>
166.38885388609535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
31

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
5.272919716000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.207463749877161

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.552055787270361

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9109491832122005

> <JCHEM_POLAR_SURFACE_AREA>
865.2200000000008

> <JCHEM_REFRACTIVITY>
428.10559999999913

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0     -12.429  -5.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.817  -3.551   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.568  -4.961   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.451  -7.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.567   4.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.662  -2.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.654   3.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.152  -0.738   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.648  -5.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.102  -1.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.665  -6.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.280  -6.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.994   3.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.410  -1.191   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.906   1.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.363   0.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.440  -3.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.818  -6.318   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.862  -3.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.938  -3.653   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.615   5.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.104  -3.252   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -20.843   4.344   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.912  -7.477   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.365  -0.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.722  -0.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.600  -0.213   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.348   1.306   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.470   2.851   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.144   1.739   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.400  -3.584   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.294  -2.274   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -22.285   3.803   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.090   5.491   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.503   1.359   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -23.042  -0.755   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -22.537   2.284   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.518   4.061   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.714   2.311   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -15.148  -2.065   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.203  -6.111   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -14.571  -4.882   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -14.643   0.973   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -16.337  -1.087   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.085   0.432   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -10.899  -0.479   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -11.784   2.118   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -18.655  -0.077   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -19.029   0.296   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -11.839  -4.548   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -17.528  -7.685   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -10.103  -5.188   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -17.767  -2.356   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -13.187   7.140   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -22.356  -4.771   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -20.591   5.864   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -12.083  -8.775   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -12.026   0.635   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -24.736  -2.815   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0     -23.475   4.781   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -10.138   6.702   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -5.074   1.931   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0     -24.231   0.224   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -23.979   1.743   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -8.994   3.842   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -7.495   3.835   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -13.706  -1.524   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0     -11.575   0.904   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0     -10.368   1.512   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0     -18.716   0.869   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0     -18.968  -0.650   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
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HETATM  123  O   UNK     0     -11.578  -1.861   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -5.512  -1.117   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0     -13.032  -4.813   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0     -14.424   2.498   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -17.779  -1.628   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -17.274   1.410   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM  134  H   UNK     0     -11.374  -7.408   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0     -13.216   1.408   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.809  -2.896   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0     -16.589  -2.606   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0     -13.741  -6.180   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0     -14.912  -0.543   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0       3.714  -3.561   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0     -17.527  -0.109   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0     -15.833   1.951   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0       1.970  -5.305   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      -0.670  -4.925   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      -1.661  -2.449   0.000  0.00  0.00           H+0
CONECT    1    2   17                                                       
CONECT    2    1   27                                                       
CONECT    3   17   29                                                       
CONECT    4   18   31                                                       
CONECT    5   18   32                                                       
CONECT    6   19   39                                                       
CONECT    7   20   33                                                       
CONECT    8   21   34                                                       
CONECT    9   22   35                                                       
CONECT   10   23   36                                                       
CONECT   11   24   37                                                       
CONECT   12   26   38                                                       
CONECT   13   25   41                                                       
CONECT   14   28   30                                                       
CONECT   15   40  123                                                       
CONECT   16   42  124                                                       
CONECT   17    1    3   66                                                  
CONECT   18    4    5   75                                                  
CONECT   19    6   28   67                                                  
CONECT   20    7   43   76                                                  
CONECT   21    8   47   78                                                  
CONECT   22    9   44   79                                                  
CONECT   23   10   45   80                                                  
CONECT   24   11   46   81                                                  
CONECT   25   13   48   77                                                  
CONECT   26   12   68   82                                                  
CONECT   27    2   29   84                                                  
CONECT   28   14   19   85                                                  
CONECT   29    3   27   86                                                  
CONECT   30   14   49   87                                                  
CONECT   31    4   50   88                                                  
CONECT   32    5   50   89                                                  
CONECT   33    7   51   90                                                  
CONECT   34    8   55   91                                                  
CONECT   35    9   52   92                                                  
CONECT   36   10   53   93                                                  
CONECT   37   11   54   94                                                  
CONECT   38   12   56   95                                                  
CONECT   39    6   66   96  134                                             
CONECT   40   15   69   97  135                                             
CONECT   41   13   57  125                                                  
CONECT   42   16   70  126  136                                             
CONECT   43   20   44   58                                                  
CONECT   44   22   43   59                                                  
CONECT   45   23   46   60                                                  
CONECT   46   24   45   61                                                  
CONECT   47   21   48   62                                                  
CONECT   48   25   47   63                                                  
CONECT   49   30   64   67                                                  
CONECT   50   31   32   98                                                  
CONECT   51   33   58   99                                                  
CONECT   52   35   59  100                                                  
CONECT   53   36   60  101                                                  
CONECT   54   37   61  102                                                  
CONECT   55   34   62  103                                                  
CONECT   56   38   65  104                                                  
CONECT   57   41   63  105                                                  
CONECT   58   43   51  106                                                  
CONECT   59   44   52  107                                                  
CONECT   60   45   53  108                                                  
CONECT   61   46   54  109                                                  
CONECT   62   47   55  110                                                  
CONECT   63   48   57  111                                                  
CONECT   64   49   71  112  137                                             
CONECT   65   56   68  113                                                  
CONECT   66   17   39  127  138                                             
CONECT   67   19   49  127                                                  
CONECT   68   26   65  125                                                  
CONECT   69   40   72  128  139                                             
CONECT   70   42   73  129  140                                             
CONECT   71   64   72  130  141                                             
CONECT   72   69   71  132  142                                             
CONECT   73   70   74  131  143                                             
CONECT   74   73   83  133  144                                             
CONECT   75   18  114  131                                                  
CONECT   76   20  115  124                                                  
CONECT   77   25  116  123                                                  
CONECT   78   21  117  128                                                  
CONECT   79   22  118  129                                                  
CONECT   80   23  119  130                                                  
CONECT   81   24  120  132                                                  
CONECT   82   26  121  133                                                  
CONECT   83   74  122  126  145                                             
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   58                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
CONECT  109   61                                                            
CONECT  110   62                                                            
CONECT  111   63                                                            
CONECT  112   64                                                            
CONECT  113   65                                                            
CONECT  114   75                                                            
CONECT  115   76                                                            
CONECT  116   77                                                            
CONECT  117   78                                                            
CONECT  118   79                                                            
CONECT  119   80                                                            
CONECT  120   81                                                            
CONECT  121   82                                                            
CONECT  122   83                                                            
CONECT  123   15   77                                                       
CONECT  124   16   76                                                       
CONECT  125   41   68                                                       
CONECT  126   42   83                                                       
CONECT  127   66   67                                                       
CONECT  128   69   78                                                       
CONECT  129   70   79                                                       
CONECT  130   71   80                                                       
CONECT  131   73   75                                                       
CONECT  132   72   81                                                       
CONECT  133   74   82                                                       
CONECT  134   39                                                            
CONECT  135   40                                                            
CONECT  136   42                                                            
CONECT  137   64                                                            
CONECT  138   66                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
CONECT  141   71                                                            
CONECT  142   72                                                            
CONECT  143   73                                                            
CONECT  144   74                                                            
CONECT  145   83                                                            
MASTER        0    0    0    0    0    0    0    0  145    0  318    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₃H₆₂O₅₀

Average Mass

1859.3504 Da

Monoisotopic Mass

1858.23088 Da

IUPAC Name

(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12R)-12-[(10R,11S)-11-{[(3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy}-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(O)(C1=C(O)C=C(O)C2=C1OC([H])(C1=CC(O)=C(O)C=C1)[C@]([H])(O)C2)[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]3([H])C([H])(O)O[C@]4([H])COC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]4([H])[C@]3([H])OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2C(=O)OC[C@@]1([H])O

InChI Identifier

InChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117)128-69)8-34(91)55(103)62(47)110)125-68-26(12-38(95)56(104)65(68)113)82(121)133-74-73(131-75(114)18-4-31(88)50(98)32(89)5-18)70-42(126-83(74)122)16-124-76(115)20-7-33(90)51(99)58(106)43(20)44-22(79(118)129-70)9-35(92)52(100)59(44)107/h1-5,7-14,39-40,42,64,66,69-74,83-113,122H,6,15-16H2/t39-,40-,42-,64?,66?,69-,70-,71+,72+,73+,74-,83?/m1/s1

InChI Key

HVRIHMHFMAINAY-PJXRUGNLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
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	3.88	ALOGPS
logP	5.27	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	31	ChemAxon
Polar Surface Area	865.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	428.11 m³·mol⁻¹	ChemAxon
Polarizability	166.39 Å³	ChemAxon
Number of Rings	15	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019257

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Camellianin D (NP0334039)

MOL for NP0334039 (Camellianin D)

3D MOL for NP0334039 (Camellianin D)

3D SDF for NP0334039 (Camellianin D)

3D-SDF for NP0334039 (Camellianin D)

PDB for NP0334039 (Camellianin D)

3D PDB for NP0334039 (Camellianin D)

SMILES for NP0334039 (Camellianin D)

INCHI for NP0334039 (Camellianin D)

Structure for NP0334039 (Camellianin D)

3D Structure for NP0334039 (Camellianin D)