NP-MRD: Showing NP-Card for Castacrenin F (NP0085484)

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Record Information

Version

2.0

Created at

2022-04-29 05:59:40 UTC

Updated at

2022-04-29 05:59:40 UTC

NP-MRD ID

NP0085484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Castacrenin F

Description

Castacrenin F 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. Castacrenin F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin F has been detected, but not quantified in, nuts. Castacrenin F is found in Castanea crenata . This could make castacrenin F a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241218422D          

 88100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

118130  0  0  0  0  0  0  0  0999 V2000
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 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 73  1  0  0  0  0
 52 74  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  2  0  0  0  0
 54 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  2  0  0  0  0
 59 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  2  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  2  0  0  0  0
 69 87  1  0  0  0  0
 73 75  1  0  0  0  0
 74 86  1  0  0  0  0
 75 76  2  0  0  0  0
 75 78  1  0  0  0  0
 77 78  2  0  0  0  0
 77 82  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 80 85  1  0  0  0  0
 81 82  2  0  0  0  0
 81 84  1  0  0  0  0
 82 83  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2

> <INCHI_KEY>
MLTBCPQCBQEVMT-UHFFFAOYSA-N

> <FORMULA>
C55H30O33

> <MOLECULAR_WEIGHT>
1218.8069

> <EXACT_MASS>
1218.066933486

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
108.86800058208684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-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(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.786383127000001

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.69513204399881

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.244041402614826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.795929145214722

> <JCHEM_POLAR_SURFACE_AREA>
568.4700000000001

> <JCHEM_REFRACTIVITY>
280.5952

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-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(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.798   5.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.018   4.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.480   4.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.725   5.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.480   6.705   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.018   6.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.203   5.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.438   6.705   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.203   8.024   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.725   8.024   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.725   2.738   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.203   2.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.438   4.055   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.912   4.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.150   5.382   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.912   6.705   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.339   5.382   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.390   5.382   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.150   8.040   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.498   9.357   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.438   1.406   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.783   2.717   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.344   3.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.999   2.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.999   1.090   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.344   0.296   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.689   1.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.689   2.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.719   0.479   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.009   3.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.009   4.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.689   5.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.344   4.918   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.607   6.271   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.689   7.208   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.341   5.693   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.999  -0.451   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.259  -1.336   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.797  -1.241   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.058  -2.127   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.341   2.604   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.341   1.064   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.674   0.296   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.003   1.064   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.003   2.604   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.674   3.380   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.674   4.918   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.339   3.380   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.339   0.296   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.367  -1.162   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.666  -0.335   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.434  -2.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.032  -1.046   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.331  -0.219   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.099  -2.584   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.309   0.972   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.832   0.720   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.379  -0.725   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.403  -1.922   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.880  -1.675   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.807   1.911   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -8.898  -0.972   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.950  -3.362   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.896  -4.733   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.257  -5.457   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.310  -6.997   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.006  -7.816   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.646  -7.097   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.589  -5.562   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -7.563  -4.641   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -7.671  -7.719   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -5.063  -9.357   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.865  -3.526   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -1.799  -3.411   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.403  -3.431   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.970  -4.864   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       7.674  -1.241   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       6.341  -2.019   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.341  -3.562   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.674  -4.332   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.003  -3.562   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       9.003  -2.019   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      10.339  -1.241   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      10.339  -4.332   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       7.674  -5.873   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -0.891  -4.990   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -2.020  -5.708   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -2.118  -7.246   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   13                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   20                                                  
CONECT   11    3   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13    7   12   14                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   18                                                  
CONECT   16    8   15   19                                                  
CONECT   17    1                                                            
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   10                                                            
CONECT   21   12                                                            
CONECT   22    2                                                            
CONECT   23   24   28   33                                                  
CONECT   24   14   23   25                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   23   27   30                                                  
CONECT   29   27                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   23   32   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   25   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39                                                            
CONECT   41   30   42   46                                                  
CONECT   42   39   41   43                                                  
CONECT   43   42   44   77                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   41   45   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   37   51   52                                                  
CONECT   51   50   53                                                       
CONECT   52   50   73   74                                                  
CONECT   53   51   54   55                                                  
CONECT   54   53   56   60                                                  
CONECT   55   53                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   63                                                  
CONECT   60   54   59   64                                                  
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
CONECT   64   60   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   64   68   87                                                  
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   67                                                            
CONECT   73   52   75                                                       
CONECT   74   52   86                                                       
CONECT   75   73   76   78                                                  
CONECT   76   75                                                            
CONECT   77   43   78   82                                                  
CONECT   78   75   77   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   77   81   83                                                  
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   74   87                                                       
CONECT   87   69   86   88                                                  
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₃₀O₃₃

Average Mass

1218.8069 Da

Monoisotopic Mass

1218.06693 Da

IUPAC Name

7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-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(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O

InChI Identifier

InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2

InChI Key

MLTBCPQCBQEVMT-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
Castanea crenata	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
Ellagic_acid
Pentacarboxylic acid or derivatives
7,8-dihydroxycoumarin
Gallic acid or derivatives
Isocoumarin
Coumarin
Benzopyran
Isochromane
1-benzopyran
2-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	4.79	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	568.47 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	280.6 m³·mol⁻¹	ChemAxon
Polarizability	108.87 Å³	ChemAxon
Number of Rings	13	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

HMDB0031894

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008579

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

131751203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Castacrenin F (NP0085484)

MOL for NP0085484 (Castacrenin F)

3D MOL for NP0085484 (Castacrenin F)

3D SDF for NP0085484 (Castacrenin F)

3D-SDF for NP0085484 (Castacrenin F)

PDB for NP0085484 (Castacrenin F)

3D PDB for NP0085484 (Castacrenin F)

SMILES for NP0085484 (Castacrenin F)

INCHI for NP0085484 (Castacrenin F)

Structure for NP0085484 (Castacrenin F)

3D Structure for NP0085484 (Castacrenin F)