NP-MRD: Showing NP-Card for (10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0297112)

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Record Information

Version

2.0

Created at

2022-09-10 07:09:05 UTC

Updated at

2022-09-10 07:09:05 UTC

NP-MRD ID

NP0297112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Description

(10S,11S,12R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-12-yl 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. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Quercus salicina. Based on a literature review very few articles have been published on (10S,11S,12R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]Docosa-1(22),2,4,6,18,20-hexaen-12-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209092D          

 55 60  0  0  1  0            999 V2000
    1.6820    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0323    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  6 59  1  6
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 13 61  1  0
 15 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  1
 24 66  1  0
 26 67  1  0
 28 68  1  0
 30 69  1  0
 34 70  1  0
 36 71  1  0
 38 72  1  0
 40 73  1  0
 44 74  1  6
 48 77  1  0
 50 78  1  0
 52 79  1  0
 54 80  1  0
 55 81  1  0
M  END


  Mrv1652309102209092D          

 55 60  0  0  1  0            999 V2000
    1.6820    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0323    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    5.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    5.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1926    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3023   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0323   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.1921    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 43  1  1  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@@H](C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O21/c35-12-1-8(2-13(36)22(12)41)31(48)52-18-7-19(53-32(49)9-3-14(37)23(42)15(38)4-9)29-30(26(18)45)55-34(51)11-6-17(40)25(44)28(47)21(11)20-10(33(50)54-29)5-16(39)24(43)27(20)46/h1-6,18-19,26,29-30,35-47H,7H2/t18-,19-,26+,29+,30+/m1/s1

> <INCHI_KEY>
LFUMQICFQLJFTJ-PHDJAULRSA-N

> <FORMULA>
C34H26O21

> <MOLECULAR_WEIGHT>
770.561

> <EXACT_MASS>
770.096657857

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8113920221237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,13R,14S,15S)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.5206801096666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.80449000469986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.343291155615115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053703348945995

> <JCHEM_POLAR_SURFACE_AREA>
368.19000000000005

> <JCHEM_REFRACTIVITY>
176.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,13R,14S,15S)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0       3.140   2.807   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.636   1.352   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.644   0.188   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.156   0.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.660   1.934   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.172   2.225   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.677   3.680   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668   4.844   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.156   4.553   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.172   6.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.164   7.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   8.919   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.660  10.083   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.181   9.210   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.685  10.665   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.189   8.046   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.701   8.337   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.685   6.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.181   1.061   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.693   1.352   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.113  -0.097   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.609  -1.553   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.213   0.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.717   1.934   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.230   2.225   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.734   3.680   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.238   1.061   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.750   1.352   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.734  -0.394   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.742  -1.558   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.221  -0.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.717  -2.140   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.205  -2.431   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.701  -3.887   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.709  -5.051   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.205  -6.506   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.221  -4.760   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.230  -5.924   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.726  -3.304   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.238  -3.013   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.197  -1.267   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.701   0.188   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.685  -1.558   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.677  -0.394   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.164  -0.685   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.660  -2.140   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.123   1.061   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.619  -0.394   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.893  -0.685   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.397  -2.140   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.901   0.479   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.413   0.188   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.397   1.934   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.405   3.098   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.115   2.225   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10                                                       
CONECT   19    6   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   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   32   40                                                  
CONECT   40   39                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   19   45                                                  
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
CONECT   47    2   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
(10S,11S,12R,14R,15S)-3,4,5,11,20,21,22-Heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0,.0,]docosa-1(22),2,4,6,18,20-hexaen-12-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₄H₂₆O₂₁

Average Mass

770.5610 Da

Monoisotopic Mass

770.09666 Da

IUPAC Name

(10S,11R,13R,14S,15S)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@@H](C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12)OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H26O21/c35-12-1-8(2-13(36)22(12)41)31(48)52-18-7-19(53-32(49)9-3-14(37)23(42)15(38)4-9)29-30(26(18)45)55-34(51)11-6-17(40)25(44)28(47)21(11)20-10(33(50)54-29)5-16(39)24(43)27(20)46/h1-6,18-19,26,29-30,35-47H,7H2/t18-,19-,26+,29+,30+/m1/s1

InChI Key

LFUMQICFQLJFTJ-PHDJAULRSA-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
Quercus salicina	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
Galloyl ester
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	2.52	ChemAxon
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	368.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.81 m³·mol⁻¹	ChemAxon
Polarizability	70.81 Å³	ChemAxon
Number of Rings	6	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

162969937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0297112)

MOL for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0297112 ((10s,11r,13r,14s,15s)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,16-dioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)