NP-MRD: Showing NP-Card for 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside (NP0335819)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 03:23:22 UTC

Updated at

2024-09-11 03:23:23 UTC

NP-MRD ID

NP0335819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside

Description

2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Based on a literature review very few articles have been published on 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305552D          

 45 48  0  0  0  0            999 V2000
   -1.6606    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    2.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -4.5625    0.0000 O   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  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
 15 24  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  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
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv2104 05262305552D          

 45 48  0  0  0  0            999 V2000
   -1.6606    0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -3.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330    2.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -6.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -5.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -4.5625    0.0000 O   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  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
 15 24  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  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
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

> <INCHI_KEY>
NWXQDDDDBQYZGE-ZZXKWVIFNA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.511

> <EXACT_MASS>
630.122084757

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.679899424667475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.966993945666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.365462021765127

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.783425773144118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6941547128620216

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
149.0014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -3.100   1.493   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.434   0.723   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.434  -0.817   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.100  -1.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.100  -3.127   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.766  -3.897   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.766  -5.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.100  -6.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.100  -7.747   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.101   5.343   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.101   3.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.767   3.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.767   1.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.101   0.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.435   1.493   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.768   0.723   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.767  -3.127   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.434  -3.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.434  -5.437   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.767  -6.207   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.433  -6.207   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.901  -5.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.901  -3.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.435   3.033   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.768   3.803   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.433  -7.747   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.766  -8.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.766 -10.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.433 -10.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.433 -12.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.901 -13.137   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.901 -14.677   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.433 -15.447   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.766 -14.677   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.766 -13.137   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.433 -16.987   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.569 -10.057   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.569  -8.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.235  -7.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.235  -6.207   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.569  -5.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.902  -6.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.236  -5.437   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.902  -7.747   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.236  -8.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   27                                                       
CONECT   10   11                                                            
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13    2   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    5   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19                                                            
CONECT   21    7   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22                                                            
CONECT   24   11   15   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    9   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   30   34                                                       
CONECT   36   33                                                            
CONECT   37   38                                                            
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   22   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   38   42   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-O-p-Coumaroyl-1,6-digalloyl-b-D-glucopyranoside	Generator
2-O-p-Coumaroyl-1,6-digalloyl-β-D-glucopyranoside	Generator

Chemical Formula

C₂₉H₂₆O₁₆

Average Mass

630.5110 Da

Monoisotopic Mass

630.12208 Da

IUPAC Name

(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

InChI Key

NWXQDDDDBQYZGE-ZZXKWVIFNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Coumaric acid ester
Galloyl ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Gallic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Styrene
Benzoyl
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
1,2-diol
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
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	2.97	ChemAxon
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149 m³·mol⁻¹	ChemAxon
Polarizability	58.68 Å³	ChemAxon
Number of Rings	4	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

Not Available

Showing NP-Card for 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside (NP0335819)

MOL for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D MOL for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D SDF for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D-SDF for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

PDB for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D PDB for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

SMILES for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

INCHI for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

Structure for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)

3D Structure for NP0335819 (2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside)