NP-MRD: Showing NP-Card for Sanguiin H3 (NP0334020)

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Record Information

Version

2.0

Created at

2024-09-09 21:42:28 UTC

Updated at

2024-09-09 21:42:28 UTC

NP-MRD ID

NP0334020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sanguiin H3

Description

A dimeric tannin from the underground parts of Sanguisorba officinalis (burnet bloodwort). Sanguiin H3 is found in tea and herbs and spices.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920392D          

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M  END


  Mrv1652305221920392D          

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M  END
> <DATABASE_ID>
NP0334020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@]3([H])[C@@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]34[H])=C2)[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]2([H])[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C68H48O44/c69-10-28-44(85)55-57(109-64(99)17-8-25(76)41(82)47(88)32(17)30-15(62(97)107-55)6-23(74)39(80)45(30)86)67(104-28)112-60(95)13-3-21(72)38(79)27(4-13)103-54-36-35(50(91)51(92)52(54)93)34-14(5-22(73)43(84)49(34)90)61(96)102-11-29-53(106-66(36)101)56-58(68(105-29)111-59(94)12-1-19(70)37(78)20(71)2-12)110-65(100)18-9-26(77)42(83)48(89)33(18)31-16(63(98)108-56)7-24(75)40(81)46(31)87/h1-9,28-29,44,53,55-58,67-93H,10-11H2/t28-,29-,44-,53-,55+,56+,57-,58-,67+,68-/m1/s1

> <INCHI_KEY>
AWWZTMCKNVRAEN-XRVDGUIQSA-N

> <FORMULA>
C68H48O44

> <MOLECULAR_WEIGHT>
1569.0823

> <EXACT_MASS>
1568.151844904

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
137.95665809446342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,19R,20R,22R)-36-[5-({[(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.464297959999999

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.1897267189712295

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.127214863331105

> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922756074

> <JCHEM_POLAR_SURFACE_AREA>
743.8400000000007

> <JCHEM_REFRACTIVITY>
353.40089999999924

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,19R,20R,22R)-36-[5-({[(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       6.056  -2.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.204  -0.967   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.541 -18.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.351 -16.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.449  -8.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.704 -28.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.233 -13.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.181 -24.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.583  -8.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.005 -21.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.519  -6.488   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.586  -2.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.011 -17.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.028  -8.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.573 -27.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.321 -11.912   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.312 -25.349   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.496  -9.430   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.143  -1.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.292   0.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.410 -17.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.674  -9.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.364 -29.987   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.615 -14.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.710 -24.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.053  -8.360   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.221 -15.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.535 -22.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.236  -7.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.102 -27.896   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.790 -12.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.972 -26.851   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.878 -10.841   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.833 -10.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.842 -11.374   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.371 -11.831   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.761   0.103   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.750 -15.748   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.893 -30.443   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.085 -14.733   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.370 -26.262   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.435  -9.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.478 -10.534   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.195 -23.522   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.762 -29.398   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.172 -13.492   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.501 -27.307   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.347 -11.011   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.058 -11.128   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.973 -12.419   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.633 -13.921   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.162 -14.378   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.618  -8.751   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.031 -13.333   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.724 -23.979   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.088  -8.920   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.593 -22.933   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.175  -7.680   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.499  -3.618   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.142 -18.884   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.367  -7.276   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.458 -26.406   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.394 -10.032   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.251 -25.347   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.557  -8.806   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.887 -11.419   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.933 -21.431   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.793  -6.269   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      19.136 -22.609   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.613  -1.477   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       7.910   1.684   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.939 -17.706   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.095  -8.412   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.495 -31.032   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.528 -15.803   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.579 -23.714   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.140  -7.119   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.849   1.344   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       8.619 -14.702   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.553 -31.945   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       4.467 -16.143   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       5.899 -26.718   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -0.096  -9.940   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      19.703 -11.467   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      17.325 -24.568   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       9.292 -29.855   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       2.642 -13.662   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       8.161 -28.809   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       1.729 -12.421   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      16.862 -12.655   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      17.207 -13.341   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      16.764 -14.967   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      13.822 -15.880   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      10.029  -3.448   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      14.613 -18.427   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      16.515  -6.250   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      11.782 -24.892   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       6.027  -9.260   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      12.913 -25.937   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       7.672  -9.365   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      11.075 -12.728   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      14.059  -6.464   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      11.561 -13.789   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      15.404 -20.975   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      10.324  -6.099   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      10.861 -10.271   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      14.384 -25.481   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       8.470 -10.331   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      12.122 -23.390   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       6.645  -7.850   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       7.881  -5.029   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      12.802 -20.386   0.000  0.00  0.00           O+0
HETATM  113  H   UNK     0      17.665 -23.066   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      12.416  -8.330   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      15.855 -25.024   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.146  -8.946   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      13.253 -24.435   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.000 -10.161   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      15.064 -22.477   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.706  -7.510   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.462 -21.888   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       7.263  -6.439   0.000  0.00  0.00           H+0
CONECT    1   12   19                                                       
CONECT    2   12   20                                                       
CONECT    3   13   21                                                       
CONECT    4   13   27                                                       
CONECT    5   14   22                                                       
CONECT    6   15   23                                                       
CONECT    7   16   24                                                       
CONECT    8   17   25                                                       
CONECT    9   18   26                                                       
CONECT   10   28   69                                                       
CONECT   11   29  102                                                       
CONECT   12    1    2   59                                                  
CONECT   13    3    4   60                                                  
CONECT   14    5   34   61                                                  
CONECT   15    6   30   62                                                  
CONECT   16    7   31   63                                                  
CONECT   17    8   32   64                                                  
CONECT   18    9   33   65                                                  
CONECT   19    1   37   70                                                  
CONECT   20    2   37   71                                                  
CONECT   21    3   38   72                                                  
CONECT   22    5   43   73                                                  
CONECT   23    6   39   74                                                  
CONECT   24    7   40   75                                                  
CONECT   25    8   41   76                                                  
CONECT   26    9   42   77                                                  
CONECT   27    4   38  103                                                  
CONECT   28   10   44  104  113                                             
CONECT   29   11   53  105  114                                             
CONECT   30   15   32   45                                                  
CONECT   31   16   33   46                                                  
CONECT   32   17   30   47                                                  
CONECT   33   18   31   48                                                  
CONECT   34   14   35   49                                                  
CONECT   35   34   36   50                                                  
CONECT   36   35   54   66                                                  
CONECT   37   19   20   78                                                  
CONECT   38   21   27   79                                                  
CONECT   39   23   45   80                                                  
CONECT   40   24   46   81                                                  
CONECT   41   25   47   82                                                  
CONECT   42   26   48   83                                                  
CONECT   43   22   49   84                                                  
CONECT   44   28   55   85  115                                             
CONECT   45   30   39   86                                                  
CONECT   46   31   40   87                                                  
CONECT   47   32   41   88                                                  
CONECT   48   33   42   89                                                  
CONECT   49   34   43   90                                                  
CONECT   50   35   51   91                                                  
CONECT   51   50   52   92                                                  
CONECT   52   51   54   93                                                  
CONECT   53   29   56  106  116                                             
CONECT   54   36   52  103                                                  
CONECT   55   44   57  107  117                                             
CONECT   56   53   58  108  118                                             
CONECT   57   55   67  109  119                                             
CONECT   58   56   68  110  120                                             
CONECT   59   12   94  111                                                  
CONECT   60   13   95  112                                                  
CONECT   61   14   96  102                                                  
CONECT   62   15   97  107                                                  
CONECT   63   16   98  108                                                  
CONECT   64   17   99  109                                                  
CONECT   65   18  100  110                                                  
CONECT   66   36  101  106                                                  
CONECT   67   57  104  112  121                                             
CONECT   68   58  105  111  122                                             
CONECT   69   10                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   59                                                            
CONECT   95   60                                                            
CONECT   96   61                                                            
CONECT   97   62                                                            
CONECT   98   63                                                            
CONECT   99   64                                                            
CONECT  100   65                                                            
CONECT  101   66                                                            
CONECT  102   11   61                                                       
CONECT  103   27   54                                                       
CONECT  104   28   67                                                       
CONECT  105   29   68                                                       
CONECT  106   53   66                                                       
CONECT  107   55   62                                                       
CONECT  108   56   63                                                       
CONECT  109   57   64                                                       
CONECT  110   58   65                                                       
CONECT  111   59   68                                                       
CONECT  112   60   67                                                       
CONECT  113   28                                                            
CONECT  114   29                                                            
CONECT  115   44                                                            
CONECT  116   53                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   67                                                            
CONECT  122   68                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  268    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₄₈O₄₄

Average Mass

1569.0823 Da

Monoisotopic Mass

1568.15184 Da

IUPAC Name

(1R,2S,19R,20R,22R)-36-[5-({[(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@]3([H])[C@@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@]4([H])OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@]34[H])=C2)[C@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]2([H])[C@]1([H])O

InChI Identifier

InChI=1S/C68H48O44/c69-10-28-44(85)55-57(109-64(99)17-8-25(76)41(82)47(88)32(17)30-15(62(97)107-55)6-23(74)39(80)45(30)86)67(104-28)112-60(95)13-3-21(72)38(79)27(4-13)103-54-36-35(50(91)51(92)52(54)93)34-14(5-22(73)43(84)49(34)90)61(96)102-11-29-53(106-66(36)101)56-58(68(105-29)111-59(94)12-1-19(70)37(78)20(71)2-12)110-65(100)18-9-26(77)42(83)48(89)33(18)31-16(63(98)108-56)7-24(75)40(81)46(31)87/h1-9,28-29,44,53,55-58,67-93H,10-11H2/t28-,29-,44-,53-,55+,56+,57-,58-,67+,68-/m1/s1

InChI Key

AWWZTMCKNVRAEN-XRVDGUIQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Diaryl ether
Dihydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Catechol
Phenol ether
Benzoyl
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.66	ALOGPS
logP	4.46	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.13	ChemAxon
pKa (Strongest Basic)	-6.4	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	9	ChemAxon
Refractivity	353.4 m³·mol⁻¹	ChemAxon
Polarizability	137.96 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018796

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sanguiin H3 (NP0334020)

MOL for NP0334020 (Sanguiin H3)

3D MOL for NP0334020 (Sanguiin H3)

3D SDF for NP0334020 (Sanguiin H3)

3D-SDF for NP0334020 (Sanguiin H3)

PDB for NP0334020 (Sanguiin H3)

3D PDB for NP0334020 (Sanguiin H3)

SMILES for NP0334020 (Sanguiin H3)

INCHI for NP0334020 (Sanguiin H3)

Structure for NP0334020 (Sanguiin H3)

3D Structure for NP0334020 (Sanguiin H3)