NP-MRD: Showing NP-Card for [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate (NP0301873)

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Record Information

Version

2.0

Created at

2022-09-10 15:05:17 UTC

Updated at

2022-09-10 15:05:17 UTC

NP-MRD ID

NP0301873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate

Description

[3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate 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. Based on a literature review very few articles have been published on [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217052D          

 56 60  0  0  0  0            999 V2000
   -0.7787  -13.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431  -12.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774  -12.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129  -11.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334  -11.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690  -11.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894  -10.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -9.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455  -10.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -9.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961   -8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -7.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -6.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -5.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -4.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -7.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -8.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -8.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -6.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -7.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183  -12.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828  -13.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623  -13.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267  -14.0705    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 31 40  1  0  0  0  0
 25 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 49 52  2  0  0  0  0
 12 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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  -13.8799   -0.0477    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9987   -1.3398   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8963   -1.3789   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9331   -0.5111   -2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128   -1.1195   -2.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273    0.8499   -2.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7205    1.4991   -2.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    1.0613   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049    0.6391   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.2091   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.2124   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0096   -0.6476    1.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9388   -0.0444    1.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -0.1592    1.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3212    0.5300    1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.4205    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    1.0399    2.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8047    0.9088   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    1.6803   -2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8103   -2.4528   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0420    1.5848    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.4648    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4135    1.3159   -3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 87  1  0
M  END


  Mrv1652309102217052D          

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    0.5267  -14.0705    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
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 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 31 40  1  0  0  0  0
 25 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  2  0  0  0  0
 12 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)OCC1(O)COC(OCC2OC(OC3=CC=C(COC(=O)C=CC4=CC=C(O)C(OC)=C4)C=C3OC)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O18/c1-47-24-11-8-22(15-28(24)50-4)35(45)53-18-38(46)19-54-37(34(38)44)52-17-29-31(41)32(42)33(43)36(56-29)55-25-10-6-21(14-27(25)49-3)16-51-30(40)12-7-20-5-9-23(39)26(13-20)48-2/h5-15,29,31-34,36-37,39,41-44,46H,16-19H2,1-4H3

> <INCHI_KEY>
WPKHZSLKVWDAJR-UHFFFAOYSA-N

> <FORMULA>
C38H44O18

> <MOLECULAR_WEIGHT>
788.752

> <EXACT_MASS>
788.252764577

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
79.88487996925724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate

> <JCHEM_LOGP>
1.9527037560000013

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.695171203627652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.861267901063625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686014616489

> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999994

> <JCHEM_REFRACTIVITY>
190.89279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate

> <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  C   UNK     0      -1.454 -25.180   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.827 -23.773   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.704 -23.612   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.331 -22.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.862 -22.044   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.489 -20.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.020 -20.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.647 -19.070   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.741 -17.824   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.178 -18.909   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.805 -17.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.899 -16.256   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.368 -16.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.463 -15.171   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.089 -13.764   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.184 -12.518   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.652 -12.679   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.747 -11.433   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.216 -11.594   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.690 -10.348   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.063  -8.942   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.968  -7.696   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.508  -7.696   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.984  -6.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.738  -5.326   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.769  -4.181   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.708  -4.181   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.184  -2.717   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.153  -1.572   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.353  -1.893   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.629  -0.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.136   0.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.612   1.677   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.581   2.822   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.057   4.286   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.563   4.606   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.075   2.501   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.956   3.646   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.462   3.326   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.401   1.037   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.493  -6.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.972  -5.755   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.411 -13.001   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.942 -13.162   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.494 -14.247   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.132 -15.654   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.026 -14.086   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.931 -15.332   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.621 -13.603   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.247 -12.196   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.779 -12.035   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.526 -14.849   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.768 -23.290   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.141 -24.697   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.610 -24.858   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.983 -26.265   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   49                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   41                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   31                                                       
CONECT   41   25   22   42                                                  
CONECT   42   41                                                            
CONECT   43   19   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   17   48                                                  
CONECT   48   47                                                            
CONECT   49   15   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   12                                                       
CONECT   53    5   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
[3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₈H₄₄O₁₈

Average Mass

788.7520 Da

Monoisotopic Mass

788.25276 Da

IUPAC Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate

Traditional Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)OCC1(O)COC(OCC2OC(OC3=CC=C(COC(=O)C=CC4=CC=C(O)C(OC)=C4)C=C3OC)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C38H44O18/c1-47-24-11-8-22(15-28(24)50-4)35(45)53-18-38(46)19-54-37(34(38)44)52-17-29-31(41)32(42)33(43)36(56-29)55-25-10-6-21(14-27(25)49-3)16-51-30(40)12-7-20-5-9-23(39)26(13-20)48-2/h5-15,29,31-34,36-37,39,41-44,46H,16-19H2,1-4H3

InChI Key

WPKHZSLKVWDAJR-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
P-methoxybenzoic acid or derivatives
Methoxyphenol
O-dimethoxybenzene
Dimethoxybenzene
Benzyloxycarbonyl
Benzoate ester
Benzoic acid or derivatives
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Benzoyl
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.95	ChemAxon
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.82 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	190.89 m³·mol⁻¹	ChemAxon
Polarizability	79.88 Å³	ChemAxon
Number of Rings	5	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

73022817

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-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate (NP0301873)

MOL for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D MOL for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D SDF for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D-SDF for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

PDB for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D PDB for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

SMILES for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

INCHI for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

Structure for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D Structure for NP0301873 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-({[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoate)