NP-MRD: Showing NP-Card for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate (NP0209540)

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Record Information

Version

2.0

Created at

2022-09-05 06:59:28 UTC

Updated at

2022-09-05 06:59:28 UTC

NP-MRD ID

NP0209540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate

Description

(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate 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. (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate is found in Mallotus japonicus. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]Tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506522D          

 68 74  0  0  0  0            999 V2000
    7.5443    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3038    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6540   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1941   -2.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2743   -3.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1646    3.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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  9 17  1  0  0  0  0
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 28 47  1  0  0  0  0
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 61 62  1  0  0  0  0
  4 63  1  0  0  0  0
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 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
  2 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
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    5.1196   -0.2852    1.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7227    0.9892    1.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    1.3305    0.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8387    2.6089   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370    2.7390   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6119    3.9304   -2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.6920   -2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7424   -0.8168    4.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161506522D          

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 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(O)C(O)=C(O)C=C2C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(OC3=O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O28/c41-12-1-8(2-13(42)21(12)45)35(57)68-40-32(56)34-26(50)18(66-40)7-62-36(58)9-3-14(43)22(46)27(51)19(9)20-10(38(60)67-34)5-16(24(48)28(20)52)64-33-11(4-15(44)23(47)30(33)54)37(59)63-6-17-25(49)29(53)31(55)39(61)65-17/h1-5,17-18,25-26,29,31-32,34,39-56,61H,6-7H2

> <INCHI_KEY>
GYYSTLOTWJJMMH-UHFFFAOYSA-N

> <FORMULA>
C40H36O28

> <MOLECULAR_WEIGHT>
964.7

> <EXACT_MASS>
964.139310519

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
83.36017005537806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
-0.4220766666666672

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.446625418165251

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.777631042912294

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910904833883838

> <JCHEM_POLAR_SURFACE_AREA>
476.8000000000001

> <JCHEM_REFRACTIVITY>
212.18570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      14.083   7.791   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.587   6.336   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.579   5.172   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.083   3.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.075   2.553   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.562   2.844   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.058   4.299   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.066   5.463   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.546   4.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.042   6.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.530   6.336   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.026   7.791   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.521   5.172   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.009   5.463   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.026   3.717   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.017   2.553   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.538   3.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.042   1.971   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.034   0.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.079  -0.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.530  -1.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.538  -0.649   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.985   0.825   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.050  -0.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.554  -2.395   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.546  -3.559   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.034  -3.268   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.050  -5.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.042  -6.178   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.530  -5.887   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.026  -4.432   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.157  -2.898   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.513  -4.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.505  -5.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.993  -5.014   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.985  -6.178   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.489  -3.559   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.977  -3.268   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.497  -2.395   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.993  -0.940   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.009  -2.686   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.017  -1.522   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.513  -0.067   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001   0.224   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.521   1.098   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.258   1.979   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.562  -5.305   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.570  -4.141   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.083  -4.432   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.587  -5.887   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.579  -7.051   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      16.099  -6.178   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.107  -5.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.619  -5.305   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      19.628  -4.141   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.124  -6.760   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.636  -7.051   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      18.115  -7.924   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      18.619  -9.380   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      16.603  -7.633   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.066  -2.686   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.075  -1.522   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      15.595   3.426   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      16.099   1.971   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      16.603   4.590   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      18.115   4.299   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      16.099   6.045   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.107   7.209   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   63                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   61                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41   21   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   19   46                                                  
CONECT   46   45                                                            
CONECT   47   28   48                                                       
CONECT   48   47   49   61                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   52                                                       
CONECT   61   48   25   62                                                  
CONECT   62   61                                                            
CONECT   63    4   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    2   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid	Generator
(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₀H₃₆O₂₈

Average Mass

964.7000 Da

Monoisotopic Mass

964.13931 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C(C(O)=C2O)C2=C(O)C(O)=C(O)C=C2C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(OC3=O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H36O28/c41-12-1-8(2-13(42)21(12)45)35(57)68-40-32(56)34-26(50)18(66-40)7-62-36(58)9-3-14(43)22(46)27(51)19(9)20-10(38(60)67-34)5-16(24(48)28(20)52)64-33-11(4-15(44)23(47)30(33)54)37(59)63-6-17-25(49)29(53)31(55)39(61)65-17/h1-5,17-18,25-26,29,31-32,34,39-56,61H,6-7H2

InChI Key

GYYSTLOTWJJMMH-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Mallotus japonicus	LOTUS Database	35616633

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
Macrolide
Galloyl ester
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
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	1.92	ALOGPS
logP	-0.42	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.78	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	476.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	212.19 m³·mol⁻¹	ChemAxon
Polarizability	83.36 Å³	ChemAxon
Number of Rings	7	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

14503026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate (NP0209540)

MOL for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

3D MOL for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

3D SDF for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

3D-SDF for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

PDB for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

3D PDB for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

SMILES for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

INCHI for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

Structure for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)

3D Structure for NP0209540 ((3,4,5,6-tetrahydroxyoxan-2-yl)methyl 2-{[7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-6-yl]oxy}-3,4,5-trihydroxybenzoate)