NP-MRD: Showing NP-Card for 3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate (NP0296522)

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Record Information

Version

2.0

Created at

2022-09-10 06:09:01 UTC

Updated at

2022-09-10 06:09:01 UTC

NP-MRD ID

NP0296522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate

Description

3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate is found in Acer truncatum, Agrobacterium rhizogenes, Caryocar villosum, Castanopsis fissa, Cercidiphyllum japonicum, Cornulaca monacantha, Cotinus coggygria, Cuphea hyssopifolia, Eucalyptus alba, Eucalyptus globulus, Euphorbia helioscopia, Euphorbia humifusa, Euphorbia jolkinii, Euphorbia maculata, Euphorbia thymifolia, Excoecaria agallocha, Geranium thunbergii, Geum japonicum, Haematoxylum campechianum, Juglans sigillata, Liquidambar formosana, Loropetalum chinense, Lotus corniculatus, Mangifera indica, Melaleuca leucadendra, Nymphaea lotus, Paeonia lactiflora, Paeonia suffruticosa, Phyllagathis rotundifolia, Phyllanthus emblica, Plantago major, Platycarya strobilacea, Punica granatum, Quercus acutissima, Quercus aliena, Quercus infectoria, Quercus phillyraeoides, Quercus suber, Rhodiola sachalinensis, Rhoiptelea chiliantha, Rhus typhina, Rosa davurica, Sanguisorba officinalis, Syzygium aromaticum, Terminalia chebula, Toxicodendron vernicifluum and Woodfordia fruticosa.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512222D          

 67 72  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 42 55  1  0  0  0  0
 14 55  1  0  0  0  0
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 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -4.5149   -4.4230   -1.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -4.8082   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3117   -2.7900   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241512222D          

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M  END
> <DATABASE_ID>
NP0296522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2

> <INCHI_KEY>
QJYNZEYHSMRWBK-UHFFFAOYSA-N

> <FORMULA>
C41H32O26

> <MOLECULAR_WEIGHT>
940.681

> <EXACT_MASS>
940.11818115

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.79281877342146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.990480200333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8333341961662954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.434932913585429

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548951582132848

> <JCHEM_POLAR_SURFACE_AREA>
444.18000000000006

> <JCHEM_REFRACTIVITY>
214.74689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,6-pentagalloyl glucose

> <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      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   16   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   29   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46                                                       
CONECT   55   42   14   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   59                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₂O₂₆

Average Mass

940.6810 Da

Monoisotopic Mass

940.11818 Da

IUPAC Name

[3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

1,2,3,4,6-pentagalloyl glucose

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2

InChI Key

QJYNZEYHSMRWBK-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
Acer truncatum	LOTUS Database	35616633
Agrobacterium rhizogenes	LOTUS Database	35616633
Caryocar villosum	LOTUS Database	35616633
Castanopsis fissa	LOTUS Database	35616633
Cercidiphyllum japonicum	LOTUS Database	35616633
Cornulaca monacantha	LOTUS Database	35616633
Cotinus coggygria	LOTUS Database	35616633
Cuphea hyssopifolia	LOTUS Database	35616633
Eucalyptus alba	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Euphorbia helioscopia	LOTUS Database	35616633
Euphorbia humifusa	LOTUS Database	35616633
Euphorbia jolkini	LOTUS Database	35616633
Euphorbia maculata	LOTUS Database	35616633
Euphorbia thymifolia	LOTUS Database	35616633
Excoecaria agallocha	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Haematoxylum campechianum	LOTUS Database	35616633
Juglans sigillata	LOTUS Database	35616633
Liquidambar formosana	LOTUS Database	35616633
Loropetalum chinense	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Nymphaea lotus	LOTUS Database	35616633
Paeonia lactiflora	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633
Phyllagathis rotundifolia	LOTUS Database	35616633
Phyllanthus emblica	LOTUS Database	35616633
Plantago major	LOTUS Database	35616633
Platycarya strobilacea	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Quercus acutissima	LOTUS Database	35616633
Quercus aliena	LOTUS Database	35616633
Quercus infectoria	LOTUS Database	35616633
Quercus phillyraeoides	LOTUS Database	35616633
Quercus suber	LOTUS Database	35616633
Rhodiola sachalinensis	LOTUS Database	35616633
Rhoiptelea chiliantha	LOTUS Database	35616633
Rhus typhina	LOTUS Database	35616633
Rosa davurica	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Toxicodendron vernicifluum	LOTUS Database	35616633
Woodfordia fruticosa	LOTUS Database	35616633

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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Pentacarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a hydrolyzable tannin (12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC )

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	3.43	ALOGPS
logP	4.99	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	444.18 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	214.75 m³·mol⁻¹	ChemAxon
Polarizability	84.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030184

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

374874

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-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate (NP0296522)

MOL for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

PDB for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

Structure for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0296522 (3,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate)