Np mrd loader

Showing NP-Card for Heterophylliin B (NP0334018)

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Record Information
Version2.0
Created at2024-09-09 21:41:57 UTC
Updated at2024-09-09 21:41:57 UTC
NP-MRD IDNP0334018
Secondary Accession NumbersNone
Natural Product Identification
Common NameHeterophylliin B
DescriptionAn ellagitannin constituent of Corylus heterophylla (Siberian filbert). Heterophylliin B is found in nuts.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334018 (Heterophylliin B)


  Mrv1652305221920382D          

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M  END
Download

3D MOL for NP0334018 (Heterophylliin B)

Download
3D SDF for NP0334018 (Heterophylliin B)

  Mrv1652305221920382D          

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 69141  1  6  0  0  0
 70142  1  1  0  0  0
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 82144  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@@]1([H])[C@]([H])(O)C4=C(O)C(O)=C3O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2/t36-,37-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1

> <INCHI_KEY>
BHQDJISOPBGAEN-PLYKUFPTSA-N

> <FORMULA>
C82H56O52

> <MOLECULAR_WEIGHT>
1873.2908

> <EXACT_MASS>
1872.173762136

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
164.70350642960727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
30

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11S,12R,13S,15R)-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-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-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>
4.00

> <JCHEM_LOGP>
6.647020468

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.187231359541106

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.541488765254878

> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228802518

> <JCHEM_POLAR_SURFACE_AREA>
888.3600000000009

> <JCHEM_REFRACTIVITY>
425.6352999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S,12R,13S,15R)-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-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-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

$$$$

Download
3D-SDF for NP0334018 (Heterophylliin B)
Download
PDB for NP0334018 (Heterophylliin B)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
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HETATM    6  C   UNK     0     -33.949  -8.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.360 -22.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -37.834 -20.031   0.000  0.00  0.00           C+0
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HETATM  128  O   UNK     0     -17.876 -10.396   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0     -35.728 -16.925   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0     -17.218  -7.118   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0     -36.622 -14.706   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0     -16.224  -8.186   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0     -34.937 -12.128   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0     -31.862 -12.297   0.000  0.00  0.00           O+0
HETATM  135  H   UNK     0     -19.506 -10.205   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0     -33.365 -17.701   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0     -19.049  -3.478   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0     -19.222  -7.626   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0     -34.037 -17.664   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0     -20.099  -6.032   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0     -17.185  -9.202   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0     -35.926 -16.080   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0     -35.779 -13.417   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0     -33.400 -12.212   0.000  0.00  0.00           H+0
CONECT    1   15   24                                                       
CONECT    2   15   25                                                       
CONECT    3   16   26                                                       
CONECT    4   16   27                                                       
CONECT    5   17   28                                                       
CONECT    6   17   29                                                       
CONECT    7   18   30                                                       
CONECT    8   19   31                                                       
CONECT    9   20   32                                                       
CONECT   10   21   33                                                       
CONECT   11   23   34                                                       
CONECT   12   22   35                                                       
CONECT   13   36  123                                                       
CONECT   14   37  124                                                       
CONECT   15    1    2   72                                                  
CONECT   16    3    4   73                                                  
CONECT   17    5    6   74                                                  
CONECT   18    7   38   75                                                  
CONECT   19    8   39   78                                                  
CONECT   20    9   40   77                                                  
CONECT   21   10   42   79                                                  
CONECT   22   12   41   76                                                  
CONECT   23   11   65   80                                                  
CONECT   24    1   46   83                                                  
CONECT   25    2   46   84                                                  
CONECT   26    3   47   85                                                  
CONECT   27    4   47   86                                                  
CONECT   28    5   48   87                                                  
CONECT   29    6   48   88                                                  
CONECT   30    7   49   89                                                  
CONECT   31    8   50   90                                                  
CONECT   32    9   51   91                                                  
CONECT   33   10   52   92                                                  
CONECT   34   11   53   93                                                  
CONECT   35   12   54  125                                                  
CONECT   36   13   66  126  135                                             
CONECT   37   14   67  127  136                                             
CONECT   38   18   39   55                                                  
CONECT   39   19   38   56                                                  
CONECT   40   20   41   57                                                  
CONECT   41   22   40   59                                                  
CONECT   42   21   43   58                                                  
CONECT   43   42   44   60                                                  
CONECT   44   43   45   81                                                  
CONECT   45   44   61   62                                                  
CONECT   46   24   25   94                                                  
CONECT   47   26   27   95                                                  
CONECT   48   28   29   96                                                  
CONECT   49   30   55   97                                                  
CONECT   50   31   56   98                                                  
CONECT   51   32   57   99                                                  
CONECT   52   33   58  100                                                  
CONECT   53   34   64  101                                                  
CONECT   54   35   59  102                                                  
CONECT   55   38   49  103                                                  
CONECT   56   39   50  104                                                  
CONECT   57   40   51  105                                                  
CONECT   58   42   52  106                                                  
CONECT   59   41   54  107                                                  
CONECT   60   43   63  108                                                  
CONECT   61   45   63  109                                                  
CONECT   62   45   68  110  137                                             
CONECT   63   60   61  111                                                  
CONECT   64   53   65  112                                                  
CONECT   65   23   64  125                                                  
CONECT   66   36   69  128  138                                             
CONECT   67   37   70  129  139                                             
CONECT   68   62   69  130  140                                             
CONECT   69   66   68  132  141                                             
CONECT   70   67   71  131  142                                             
CONECT   71   70   82  133  143                                             
CONECT   72   15  113  126                                                  
CONECT   73   16  114  131                                                  
CONECT   74   17  115  133                                                  
CONECT   75   18  116  124                                                  
CONECT   76   22  117  123                                                  
CONECT   77   20  118  128                                                  
CONECT   78   19  119  129                                                  
CONECT   79   21  120  132                                                  
CONECT   80   23  121  134                                                  
CONECT   81   44  122  130                                                  
CONECT   82   71  127  134  144                                             
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
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   72                                                            
CONECT  114   73                                                            
CONECT  115   74                                                            
CONECT  116   75                                                            
CONECT  117   76                                                            
CONECT  118   77                                                            
CONECT  119   78                                                            
CONECT  120   79                                                            
CONECT  121   80                                                            
CONECT  122   81                                                            
CONECT  123   13   76                                                       
CONECT  124   14   75                                                       
CONECT  125   35   65                                                       
CONECT  126   36   72                                                       
CONECT  127   37   82                                                       
CONECT  128   66   77                                                       
CONECT  129   67   78                                                       
CONECT  130   68   81                                                       
CONECT  131   70   73                                                       
CONECT  132   69   79                                                       
CONECT  133   71   74                                                       
CONECT  134   80   82                                                       
CONECT  135   36                                                            
CONECT  136   37                                                            
CONECT  137   62                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   68                                                            
CONECT  141   69                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
CONECT  144   82                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  316    0
END

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3D PDB for NP0334018 (Heterophylliin B)
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SMILES for NP0334018 (Heterophylliin B)
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@@]1([H])[C@]([H])(O)C4=C(O)C(O)=C3O)O2
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INCHI for NP0334018 (Heterophylliin B)
InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2/t36-,37-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC82H56O52
Average Mass1873.2908 Da
Monoisotopic Mass1872.17376 Da
IUPAC Name(10R,11S,12R,13S,15R)-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-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-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(10R,11S,12R,13S,15R)-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-{[(11R,12R)-12-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,17,18,19-pentahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-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
CAS Registry NumberNot Available
SMILES
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C3C(=C1)C(=O)OC[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C31)[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@@]1([H])[C@]([H])(O)C4=C(O)C(O)=C3O)O2
InChI Identifier
InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)106)125-65-23(11-34(93)53(101)64(65)112)80(121)134-82-71(133-74(115)17-5-28(87)48(96)29(88)6-17)70(131-73(114)16-3-26(85)47(95)27(86)4-16)67-37(127-82)14-124-75(116)18-7-30(89)49(97)55(103)38(18)39-19(78(119)129-67)8-31(90)50(98)56(39)104/h1-12,36-37,62,66-71,82-112H,13-14H2/t36-,37-,62-,66-,67-,68+,69+,70+,71-,82+/m1/s1
InChI KeyBHQDJISOPBGAEN-PLYKUFPTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • Diaryl ether
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Dihydroxybenzoic acid
    • 

  • Benzoate ester
    • 

  • Benzopyran
    • 

  • Isochromane
    • 

  • 2-benzopyran
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Phenoxy compound
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4ALOGPS
logP6.65ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.54ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count30ChemAxon
Polar Surface Area888.36 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity425.64 m³·mol⁻¹ChemAxon
Polarizability164.7 ųChemAxon
Number of Rings15ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018794  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16174844  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available