Np mrd loader

Showing NP-Card for 1,2,3-tri-O-Galloyl-beta-4C1-glucose (NP0046971)

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Record Information
Version2.0
Created at2022-03-17 20:32:31 UTC
Updated at2022-03-17 20:32:31 UTC
NP-MRD IDNP0046971
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,3-tri-O-Galloyl-beta-4C1-glucose
Description 1,2,3-tri-O-Galloyl-beta-4C1-glucose is found in Cornus officinalis, Eucalyptus globulus, Euphorbia chamaesyce, Euphorbia ferganensis, Euphorbia maculata, Euphorbia prostrata, Euphorbia thymifolia, Geum japonicum, Melaleuca leucadendra, Oenothera laciniata, Phyllagathis rotundifolia, Plantago lanceolata and Quercus phillyraeoides.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)


  Mrv0541 02241212502D          

 45 48  0  0  0  0            999 V2000
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -7.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 45  1  1  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
  3  2  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
Download

3D MOL for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)

Download
3D SDF for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)

  Mrv0541 02241212502D          

 45 48  0  0  0  0            999 V2000
    0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -3.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -7.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 45  1  1  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
  3  2  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1

> <INCHI_KEY>
MACFXELYCBWKGT-VFTFQOQOSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.48657126570655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.821272432999999

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.103677838695347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.626377089027551

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940931350864

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.2175

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)
Download
PDB for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.667  -1.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667  -3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001  -4.235   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.334  -3.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.668  -4.235   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.002  -3.465   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.002  -1.925   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.668  -1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.335   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.669   1.155   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.669   2.695   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.003   0.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.336   1.155   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.003  -1.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.336  -1.925   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.669  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.668  -5.775   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.002  -6.545   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.335  -5.775   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.335  -4.235   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.669  -6.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.003  -5.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.336  -6.545   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.670  -5.775   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.336  -8.085   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.670  -8.855   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.003  -8.855   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.003 -10.395   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.669  -8.085   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.334  -6.545   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.001  -5.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.667  -6.545   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.334  -9.625   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.668 -10.395   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.001 -10.395   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.001 -11.935   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.667 -12.705   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.667 -14.245   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.667 -11.935   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.001 -12.705   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.667 -10.395   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.001  -9.625   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.667  -9.625   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.334  -8.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    4   32    2                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   18   45   32                                                  
CONECT   32   31    3   33                                                  
CONECT   33   32                                                            
CONECT   34   35   36   45                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36                                                       
CONECT   45   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

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3D PDB for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)
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SMILES for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)
OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O
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INCHI for NP0046971 (1,2,3-tri-O-Galloyl-beta-4C1-glucose)
InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
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View in JSmol
Synonyms
ValueSource
1,2,3-Tri-O-galloyl-b-4c1-glucoseGenerator
1,2,3-Tri-O-galloyl-β-4c1-glucoseGenerator
Chemical FormulaC27H24O18
Average Mass636.4687 Da
Monoisotopic Mass636.09626 Da
IUPAC Name(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate
Traditional Name(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O
InChI Identifier
InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
InChI KeyMACFXELYCBWKGT-VFTFQOQOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cornus officinalisLOTUS Database
Eucalyptus globulusLOTUS Database
Euphorbia chamaesyceLOTUS Database
Euphorbia ferganensisLOTUS Database
Euphorbia maculataLOTUS Database
Euphorbia prostrataLOTUS Database
Euphorbia thymifoliaLOTUS Database
Geum japonicumLOTUS Database
Melaleuca leucadendraLOTUS Database
Oenothera laciniataLOTUS Database
Phyllagathis rotundifoliaLOTUS Database
Plantago lanceolataLOTUS Database
Punica granatumFooDB
Quercus phillyraeoidesLOTUS Database
Chemical Taxonomy
Description 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).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassNot Available
Direct ParentTannins  
Alternative Parents
Substituents
  • Tannin
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Benzoate ester
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.94ALOGPS
logP1.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area310.66 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity143.22 m³·mol⁻¹ChemAxon
Polarizability57.49 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006744  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5322038  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available