NP-MRD: Showing NP-Card for 4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid (NP0230093)

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Record Information

Version

2.0

Created at

2022-09-06 10:26:04 UTC

Updated at

2022-09-06 10:26:04 UTC

NP-MRD ID

NP0230093

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid

Description

4-[6-({[(10R,12S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid 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. 4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid is found in Tamarix nilotica. Based on a literature review very few articles have been published on 4-[6-({[(10R,12S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212262D          

 79 86  0  0  1  0            999 V2000
   -5.4294   -5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -1.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5937    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9459    3.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5859    3.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8465    2.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    1.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2517   -0.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4138   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -3.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1240   -2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7725   -2.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1862   -4.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -6.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -5.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -3.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7180   -4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
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 15 14  1  1  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
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M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
    1.4060   -7.2645   -0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -6.4145   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -6.4621   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -5.3718    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -5.2938    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -4.2950    1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -4.3144    2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -3.3653    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -2.3756    3.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -2.4755    4.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.1126    4.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -1.5355    3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.2389    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -1.2635    2.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -0.6927    1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5430   -1.4560   -0.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3983   -1.4867   -1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.5927   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.7156   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.5441   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -1.3545   -2.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.3009   -3.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.0792   -3.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4611    1.0937   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    2.4413   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4715    3.5861   -4.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9516    2.2557   -4.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0611    3.5992   -3.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9785    4.8751   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3892    7.1955   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178    8.3043    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7419    6.1072   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    6.2738   -3.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7084    3.7054   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    4.0100    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    2.4620   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    1.1654   -0.6197 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0230093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(O)=C(OC2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H34O31/c49-17-3-12(4-18(50)29(17)58)43(68)77-40-39-26(10-73-45(70)14-7-21(53)31(60)34(63)27(14)28-15(46(71)76-39)8-22(54)32(61)35(28)64)74-48(79-44(69)13-5-19(51)30(59)20(52)6-13)41(40)78-47(72)16-9-23(55)33(62)36(65)37(16)75-38-24(56)1-11(42(66)67)2-25(38)57/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26?,39-,40?,41+,48+/m1/s1

> <INCHI_KEY>
BPQORPJIFMFHKS-YVEDIBGISA-N

> <FORMULA>
C48H34O31

> <MOLECULAR_WEIGHT>
1106.769

> <EXACT_MASS>
1106.108404315

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
97.13903626302019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[6-({[(10R,12S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid

> <JCHEM_LOGP>
4.815199194

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.620478363503161

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8561853898270138

> <JCHEM_PKA_STRONGEST_BASIC>
-5.912516526893882

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000002

> <JCHEM_REFRACTIVITY>
251.28390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[6-({[(10R,12S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0     -10.135  -9.872   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.354  -8.348   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.784  -7.775   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.144  -7.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.363  -5.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.152  -4.919   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.733  -3.534   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.722  -5.492   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.512  -4.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.731  -3.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.521  -2.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.091  -2.636   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.872  -4.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.880  -1.684   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.451  -2.256   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.760  -1.304   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.541   0.220   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.889   0.792   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.100  -0.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.108   2.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.538   2.889   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.757   4.413   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.187   4.986   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.547   5.365   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.766   6.890   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.117   4.793   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.094   5.745   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.102   3.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.189  -1.877   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.829  -0.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.125   0.357   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.691   1.834   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.665   0.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.738   1.895   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.107   2.601   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.180   4.139   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.402   1.768   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.771   2.474   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.329   0.230   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.625  -0.603   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.960  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.600  -1.877   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.381  -3.401   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.591  -4.353   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.021  -3.781   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.232  -4.732   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.240  -2.256   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.670  -1.684   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.030  -1.304   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.392  -0.586   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.372  -4.565   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.205  -5.860   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.895  -4.999   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.417  -4.565   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.409  -3.401   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.198  -4.353   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.232  -3.781   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.442  -4.732   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.223  -6.257   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.207  -6.829   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.433  -7.209   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.214  -8.733   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.425  -9.685   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.206 -11.209   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -4.854  -9.113   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.065 -10.065   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -4.435  -7.727   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.865  -7.155   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -3.863  -6.636   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.740  -0.539   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -6.169   0.033   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.389   1.558   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.380  -0.919   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -8.810  -0.346   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.161  -2.443   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -8.371  -3.395   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -6.503  -7.016   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -5.074  -7.588   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -7.714  -7.968   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   79                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   77                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   75                                                  
CONECT   11   10   12   70                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   57                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   16   30   55                                                  
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   43   49                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   29   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   15   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   69                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   61                                                       
CONECT   70   11   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   10   76                                                  
CONECT   76   75                                                            
CONECT   77    8   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77    4                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

View in JSmol

Synonyms

Value	Source
4-[6-({[(10R,12S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoate	Generator

Chemical Formula

C₄₈H₃₄O₃₁

Average Mass

1106.7690 Da

Monoisotopic Mass

1106.10840 Da

IUPAC Name

4-[6-({[(10R,12S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C(OC2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]3C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C48H34O31/c49-17-3-12(4-18(50)29(17)58)43(68)77-40-39-26(10-73-45(70)14-7-21(53)31(60)34(63)27(14)28-15(46(71)76-39)8-22(54)32(61)35(28)64)74-48(79-44(69)13-5-19(51)30(59)20(52)6-13)41(40)78-47(72)16-9-23(55)33(62)36(65)37(16)75-38-24(56)1-11(42(66)67)2-25(38)57/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26?,39-,40?,41+,48+/m1/s1

InChI Key

BPQORPJIFMFHKS-YVEDIBGISA-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
Tamarix nilotica	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
Hexacarboxylic acid or derivatives
Diphenylether
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzoic acid
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Resorcinol
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.82	ChemAxon
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	531.17 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	251.28 m³·mol⁻¹	ChemAxon
Polarizability	97.14 Å³	ChemAxon
Number of Rings	8	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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163021238

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid (NP0230093)

MOL for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

3D MOL for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

3D SDF for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

3D-SDF for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

PDB for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

3D PDB for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

SMILES for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

INCHI for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

Structure for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)

3D Structure for NP0230093 (4-[6-({[(10r,12s,13s)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid)