NP-MRD: Showing NP-Card for 3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0249743)

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Record Information

Version

2.0

Created at

2022-09-07 12:23:44 UTC

Updated at

2022-09-07 12:23:44 UTC

NP-MRD ID

NP0249743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

Description

3,4,5,21,22,23-Hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Quercus salicina. 3,4,5,21,22,23-Hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510292D          

 65 71  0  0  0  0            999 V2000
    0.5804    3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9941    1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -5.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    2.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  2  0  0  0  0
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 11 37  1  0  0  0  0
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 42 50  1  0  0  0  0
 38 51  1  0  0  0  0
  9 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 53 55  1  0  0  0  0
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 57 59  2  0  0  0  0
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 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 55 63  1  0  0  0  0
  5 64  1  0  0  0  0
 64 65  2  0  0  0  0
  2 65  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
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   -0.8355   -2.7938   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7739    0.0407    0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.9209    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -1.2794    2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   -1.7150    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -3.0944    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241510292D          

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  2 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CCOC2OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H34O23/c43-17-3-1-14(2-4-17)5-6-60-42-37(65-39(57)16-9-22(46)30(51)23(47)10-16)36(64-38(56)15-7-20(44)29(50)21(45)8-15)35-26(62-42)13-61-40(58)18-11-24(48)31(52)33(54)27(18)28-19(41(59)63-35)12-25(49)32(53)34(28)55/h1-4,7-12,26,35-37,42-55H,5-6,13H2

> <INCHI_KEY>
XYHOQNYPYRARRF-UHFFFAOYSA-N

> <FORMULA>
C42H34O23

> <MOLECULAR_WEIGHT>
906.711

> <EXACT_MASS>
906.149087355

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.55066874076627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.032551366999998

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.804182953114162

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.34363935382853

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053671594662654

> <JCHEM_POLAR_SURFACE_AREA>
386.6500000000001

> <JCHEM_REFRACTIVITY>
214.16009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       1.083   7.269   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.864   5.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.075   4.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.856   3.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.785   3.648   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.565   5.173   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   65                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   25   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   11   38                                                  
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42                                                       
CONECT   51   38    9   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   55                                                       
CONECT   64    5   65                                                       
CONECT   65   64    2                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
3,4,5,21,22,23-Hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator
3,4,5,21,22,23-Hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₂H₃₄O₂₃

Average Mass

906.7110 Da

Monoisotopic Mass

906.14909 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCOC2OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H34O23/c43-17-3-1-14(2-4-17)5-6-60-42-37(65-39(57)16-9-22(46)30(51)23(47)10-16)36(64-38(56)15-7-20(44)29(50)21(45)8-15)35-26(62-42)13-61-40(58)18-11-24(48)31(52)33(54)27(18)28-19(41(59)63-35)12-25(49)32(53)34(28)55/h1-4,7-12,26,35-37,42-55H,5-6,13H2

InChI Key

XYHOQNYPYRARRF-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
Quercus salicina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Disaccharide
2-benzopyran
Isochromane
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Fatty acyl
Vinylogous acid
Tertiary alcohol
Oxolane
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
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	3.41	ALOGPS
logP	5.03	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	386.65 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	214.16 m³·mol⁻¹	ChemAxon
Polarizability	84.55 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0249743)

MOL for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

PDB for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

Structure for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0249743 (3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)