NP-MRD: Showing NP-Card for Camelliatannin H (NP0084911)

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Record Information

Version

2.0

Created at

2022-04-29 05:31:38 UTC

Updated at

2022-04-29 05:31:39 UTC

NP-MRD ID

NP0084911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camelliatannin H

Description

Camelliatannin H is found in Camellia japonica .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207312D          

112122  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292207312D          

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M  END
> <DATABASE_ID>
NP0084911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC(C=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C21)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C68H48O44/c69-10-33(59(111-61(96)14-1-22(71)41(81)23(72)2-14)57-30(79)12-104-62(97)15-3-24(73)42(82)49(89)35(15)37-17(65(100)109-57)5-26(75)44(84)51(37)91)108-68(103)21-8-29(78)47(87)55(95)56(21)106-32-9-20-40(54(94)48(32)88)39-19(7-28(77)46(86)53(39)93)67(102)112-60(34(11-70)107-64(20)99)58-31(80)13-105-63(98)16-4-25(74)43(83)50(90)36(16)38-18(66(101)110-58)6-27(76)45(85)52(38)92/h1-11,30-31,33-34,57-60,71-95H,12-13H2

> <INCHI_KEY>
RRODZFPITHCTAP-UHFFFAOYSA-N

> <FORMULA>
C68H48O44

> <MOLECULAR_WEIGHT>
1569.088

> <EXACT_MASS>
1568.151844826

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
135.84891888629124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-formyl-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.1926552699999986

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2040569078758

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.55077215690291

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910969337694326

> <JCHEM_POLAR_SURFACE_AREA>
759.5200000000006

> <JCHEM_REFRACTIVITY>
356.2452999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-formyl-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate

> <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  O   UNK     0       3.575   4.107   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.198   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.108   7.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.490   8.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.592   9.712   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.081  10.331   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.076  11.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.796  12.785   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.997  12.958   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.899  14.321   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.619  15.178   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.281  15.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.383  16.538   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.560  14.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.458  12.608   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.990  12.069   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.159  13.071   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.611  12.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.895  11.047   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.348  10.536   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.780  13.563   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.496  15.077   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.044  15.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.760  17.101   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.307  17.612   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.023  19.126   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.571  19.637   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.192  20.129   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.909  21.642   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.645  19.617   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.814  20.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.929  18.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.875  14.585   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.233  13.052   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.673  11.576   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.500  13.927   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.752  13.030   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.961  15.548   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.437  15.988   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.200  13.432   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.556  14.931   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.614  16.050   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.112  15.694   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.170  16.813   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.552  14.218   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.051  13.862   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.495  13.099   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.935  11.623   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.997  13.455   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.963  10.877   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.082   9.819   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.558  10.259   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      20.726   8.321   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.845   7.263   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      19.250   7.880   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.894   6.382   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.131   8.938   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.487  10.436   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.213  11.539   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.185  12.734   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.243  11.893   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.273  10.555   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.312  10.569   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.632  12.077   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.930   9.889   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.568  10.702   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.828   8.352   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.446   7.672   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.167   8.529   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -0.722   9.848   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.215   7.850   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.688   8.474   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -1.318   6.313   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.746   5.613   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.038   5.456   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       1.344   6.136   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       5.285   5.102   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       5.183   3.565   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.861   3.631   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       8.519   3.657   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       3.801   2.886   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       3.698   1.349   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       2.395   0.528   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       4.881   0.363   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       3.465  -0.069   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       6.567   0.354   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       7.387  -0.949   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       5.130  -2.370   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       6.669  -2.311   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       8.031  -3.030   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       8.090  -4.568   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       9.513  -5.302   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       6.787  -5.389   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       7.024  -6.973   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       5.424  -4.670   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       4.015  -5.549   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       5.365  -3.132   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       2.873  -3.791   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       2.154  -5.153   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0       3.380  -6.524   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       0.615  -5.212   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      -0.303  -6.541   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      -0.205  -3.909   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      -1.808  -3.942   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0       0.513  -2.547   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       2.052  -2.488   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       2.773  -0.965   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0       4.398  -0.930   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       3.640  -3.062   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       2.521   3.742   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       2.623   5.279   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0       3.540   6.490   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   77                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24                                                       
CONECT   33   23                                                            
CONECT   34   21   35   36                                                  
CONECT   35   34   59                                                       
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   61                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   41   50                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   50   59                                                  
CONECT   59   58   35   60                                                  
CONECT   60   59                                                            
CONECT   61   40                                                            
CONECT   62   16                                                            
CONECT   63    5   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    3   68                                                  
CONECT   68   67   69   76                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   68  111                                                  
CONECT   77    2   78                                                       
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   78   82  110                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82  107                                                       
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89  109                                                  
CONECT   89   88   90   97                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   89   98                                                  
CONECT   98   97   99  106                                                  
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106                                                       
CONECT  106  105   98  107                                                  
CONECT  107  106   83  108                                                  
CONECT  108  107                                                            
CONECT  109   88                                                            
CONECT  110   81  111                                                       
CONECT  111  110   76  112                                                  
CONECT  112  111                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  244    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₄₈O₄₄

Average Mass

1569.0880 Da

Monoisotopic Mass

1568.15184 Da

IUPAC Name

1-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(10-formyl-11-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl}-3,4,16,17,18-pentahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC(C=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C21)C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C=O

InChI Identifier

InChI=1S/C68H48O44/c69-10-33(59(111-61(96)14-1-22(71)41(81)23(72)2-14)57-30(79)12-104-62(97)15-3-24(73)42(82)49(89)35(15)37-17(65(100)109-57)5-26(75)44(84)51(37)91)108-68(103)21-8-29(78)47(87)55(95)56(21)106-32-9-20-40(54(94)48(32)88)39-19(7-28(77)46(86)53(39)93)67(102)112-60(34(11-70)107-64(20)99)58-31(80)13-105-63(98)16-4-25(74)43(83)50(90)36(16)38-18(66(101)110-58)6-27(76)45(85)52(38)92/h1-11,30-31,33-34,57-60,71-95H,12-13H2

InChI Key

RRODZFPITHCTAP-UHFFFAOYSA-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
Camellia japonica	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	3.71	ALOGPS
logP	3.19	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.55	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	13	ChemAxon
Refractivity	356.25 m³·mol⁻¹	ChemAxon
Polarizability	135.85 Å³	ChemAxon
Number of Rings	11	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

Not Available

References

General References

Not Available

Showing NP-Card for Camelliatannin H (NP0084911)

MOL for NP0084911 (Camelliatannin H)

3D MOL for NP0084911 (Camelliatannin H)

3D SDF for NP0084911 (Camelliatannin H)

3D-SDF for NP0084911 (Camelliatannin H)

PDB for NP0084911 (Camelliatannin H)

3D PDB for NP0084911 (Camelliatannin H)

SMILES for NP0084911 (Camelliatannin H)

INCHI for NP0084911 (Camelliatannin H)

Structure for NP0084911 (Camelliatannin H)

3D Structure for NP0084911 (Camelliatannin H)