NP-MRD: Showing NP-Card for Heterophylliin F (NP0335879)

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Record Information

Version

2.0

Created at

2024-09-11 03:40:58 UTC

Updated at

2024-09-11 03:40:58 UTC

NP-MRD ID

NP0335879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heterophylliin F

Description

Heterophylliin 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. Based on a literature review very few articles have been published on Heterophylliin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306132D          

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M  END


  Mrv2104 05262306132D          

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M  END
> <DATABASE_ID>
NP0335879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1

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

> <INCHI_KEY>
MCGBUJRCIHNSPF-UHFFFAOYNA-N

> <FORMULA>
C68H50O44

> <MOLECULAR_WEIGHT>
1571.104

> <EXACT_MASS>
1570.16749489

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
138.2298010313042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(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-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(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-21-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
5.190318413999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.386695679818641

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.771110295917864

> <JCHEM_PKA_STRONGEST_BASIC>
-5.91111722879808

> <JCHEM_POLAR_SURFACE_AREA>
743.8400000000005

> <JCHEM_REFRACTIVITY>
354.32269999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(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-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(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-21-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0     -11.221  -3.976   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.558  -2.526   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.760  -1.335   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.171  -1.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.509  -2.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.171  -3.976   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.760  -3.976   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -15.982  -3.185   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -14.655  -2.526   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.655  -0.937   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -15.982  -0.146   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.171   1.309   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.509  -0.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.925  -0.013   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.265   1.309   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.760  -6.630   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.558  -5.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.142  -5.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.142  -6.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.333  -7.549   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -13.333  -9.009   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.925  -2.657   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.265  -1.335   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.674  -1.335   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.352  -2.125   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.352  -3.714   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -14.655  -6.892   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -15.982  -7.549   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.333   1.448   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.333  -0.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.142  -0.937   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.142  -2.526   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.333  -3.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.333  -4.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.655  -5.308   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -15.982  -4.510   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.691  -5.837   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.691  -4.248   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.633  -3.586   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.633  -2.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.691  -1.335   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.224  -0.719   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.691   0.126   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.011   0.785   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.011   2.238   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.691   3.031   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.691   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.011   5.282   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.011   6.733   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.691   7.400   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.691   8.984   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.340  -4.248   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.880  -3.586   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.880  -2.125   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.340  -1.335   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.340   1.309   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.340   3.031   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.660   2.238   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.982   3.031   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.982   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.191   5.942   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.869   6.604   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.469   5.282   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.531   3.958   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.570   4.620   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.233   5.942   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       9.824   5.942   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.191   8.593   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.982   7.261   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.570   7.261   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.233   8.593   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.954   0.126   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -0.633   0.785   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.633   2.238   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -1.954   3.031   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.824   4.489   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -0.502   5.282   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.502   6.733   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -1.824   7.400   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -8.569   2.798   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -5.265   2.849   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.055   3.198   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -7.478   3.886   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -10.448   4.687   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -11.937   5.090   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -13.030   4.001   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -12.635   2.510   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -11.146   2.107   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -3.725   2.849   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -5.265   4.389   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -3.931   5.159   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -3.931   6.699   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -5.265   7.469   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -6.600   6.699   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -6.600   5.159   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -7.935   7.469   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -5.265   9.009   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -3.161   8.034   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -12.332   6.578   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -14.516   4.405   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -14.124   2.113   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      11.364   5.942   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      12.134   4.607   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      12.134   7.277   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      11.362   3.278   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      12.134   1.943   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      13.669   1.943   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      14.442   3.278   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      13.669   4.607   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      14.439   0.608   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      15.982   3.278   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      11.364   0.608   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6   17                                                       
CONECT    8    9                                                            
CONECT    9    8   10   33                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10                                                            
CONECT   12   13   80                                                       
CONECT   13    4   12   14                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   81                                                       
CONECT   16   17                                                            
CONECT   17    7   16   18                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   14   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25                                                            
CONECT   27   20   28   35                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   10   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32    2   31   33                                                  
CONECT   33    9   32   34                                                  
CONECT   34   18   33   35                                                  
CONECT   35   27   34   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   25   39   41                                                  
CONECT   41   40   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   73                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47   74                                                  
CONECT   47   46   48   77                                                  
CONECT   48   47   49   63                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   78                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   38   52   54                                                  
CONECT   54   41   53   55                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   45   56   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62   69                                                  
CONECT   62   61   63                                                       
CONECT   63   48   62   64                                                  
CONECT   64   63                                                            
CONECT   65   60   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66  102                                                       
CONECT   68   69                                                            
CONECT   69   61   68   70                                                  
CONECT   70   66   69   71                                                  
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   43   72   74                                                  
CONECT   74   46   73   75                                                  
CONECT   75   74                                                            
CONECT   76   77                                                            
CONECT   77   47   76   78                                                  
CONECT   78   50   77   79                                                  
CONECT   79   78                                                            
CONECT   80   12   82   83                                                  
CONECT   81   15   89   90                                                  
CONECT   82   80   84   88                                                  
CONECT   83   80                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86   99                                                  
CONECT   86   85   87  100                                                  
CONECT   87   86   88  101                                                  
CONECT   88   82   87                                                       
CONECT   89   81                                                            
CONECT   90   81   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   98                                                  
CONECT   93   92   94   97                                                  
CONECT   94   93   95   96                                                  
CONECT   95   90   94                                                       
CONECT   96   94                                                            
CONECT   97   93                                                            
CONECT   98   92                                                            
CONECT   99   85                                                            
CONECT  100   86                                                            
CONECT  101   87                                                            
CONECT  102   67  103  104                                                  
CONECT  103  102  105  109                                                  
CONECT  104  102                                                            
CONECT  105  103  106                                                       
CONECT  106  105  107  112                                                  
CONECT  107  106  108  110                                                  
CONECT  108  107  109  111                                                  
CONECT  109  103  108                                                       
CONECT  110  107                                                            
CONECT  111  108                                                            
CONECT  112  106                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  246    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₅₀O₄₄

Average Mass

1571.1040 Da

Monoisotopic Mass

1570.16749 Da

IUPAC Name

3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(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-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(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-21-yl]oxy}-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

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

InChI Key

MCGBUJRCIHNSPF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Lactone
Carboxylic acid ester
Secondary alcohol
1,2-diol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	5.19	ChemAxon
pKa (Strongest Acidic)	6.77	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	25	ChemAxon
Polar Surface Area	743.84 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	354.32 m³·mol⁻¹	ChemAxon
Polarizability	138.23 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Heterophylliin F (NP0335879)

MOL for NP0335879 (Heterophylliin F)

3D MOL for NP0335879 (Heterophylliin F)

3D SDF for NP0335879 (Heterophylliin F)

3D-SDF for NP0335879 (Heterophylliin F)

PDB for NP0335879 (Heterophylliin F)

3D PDB for NP0335879 (Heterophylliin F)

SMILES for NP0335879 (Heterophylliin F)

INCHI for NP0335879 (Heterophylliin F)

Structure for NP0335879 (Heterophylliin F)

3D Structure for NP0335879 (Heterophylliin F)