Np mrd loader

Showing NP-Card for 8-C-Ascorbylepigallocatechin 3-gallate (NP0336915)

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Record Information
Version2.0
Created at2024-09-11 08:24:45 UTC
Updated at2024-09-11 08:24:46 UTC
NP-MRD IDNP0336915
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-C-Ascorbylepigallocatechin 3-gallate
Description Based on a literature review very few articles have been published on 8-C-Ascorbylepigallocatechin 3-gallate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)


  Mrv2104 05262310572D          

 45 50  0  0  0  0            999 V2000
    2.8572    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    4.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    6.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    3.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    3.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  4  1  0  0  0  0
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 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
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 13  2  2  0  0  0  0
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 16  7  1  0  0  0  0
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 19 17  2  0  0  0  0
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 22 18  1  0  0  0  0
 23 10  2  0  0  0  0
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 27 19  1  0  0  0  0
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 36 20  1  0  0  0  0
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 42 18  1  0  0  0  0
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 44 24  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
Download

3D MOL for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)

Download
3D SDF for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)

  Mrv2104 05262310572D          

 45 50  0  0  0  0            999 V2000
    2.8572    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    3.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    2.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    6.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227    4.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501    2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    6.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    3.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    3.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
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 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
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 37 21  1  0  0  0  0
 38 25  2  0  0  0  0
 39 26  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 18  1  0  0  0  0
 42 25  1  0  0  0  0
 43 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2

> <INCHI_KEY>
DKFWYWRZDCPNOB-UHFFFAOYNA-N

> <FORMULA>
C28H24O17

> <MOLECULAR_WEIGHT>
632.483

> <EXACT_MASS>
632.101349313

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.004255587261596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.6328447069999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65485522892347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9763700054264

> <JCHEM_PKA_STRONGEST_BASIC>
-5.25580499645056

> <JCHEM_POLAR_SURFACE_AREA>
293.59000000000003

> <JCHEM_REFRACTIVITY>
142.73170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)
Download
PDB for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)
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  C   UNK     0       5.333   8.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.951   8.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.730   6.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.596   4.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.065   3.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.856   1.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.486   4.634   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.495   7.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.435   5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.608   3.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.313   1.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.629  10.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.247   9.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.187   7.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.052   4.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.226   3.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.695   2.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.360   5.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.990   3.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.086  10.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.348   6.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.199   6.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.447   4.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.829   4.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.978   4.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.995   6.096   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.644   4.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.517   3.650   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.883   3.985   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.474   0.917   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.468  11.508   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.703  10.485   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.482   8.961   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.214   3.915   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.362   2.215   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.381  12.508   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.805   6.938   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.682   3.427   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.743   7.442   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.772   5.748   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.611   2.601   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.817   5.950   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.742   5.963   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.534   5.910   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.166   2.254   0.000  0.00  0.00           O+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   18                                                       
CONECT    6   11   17                                                       
CONECT    7   16   29                                                       
CONECT    8    1    2   22                                                  
CONECT    9    3    4   25                                                  
CONECT   10    5   11   23                                                  
CONECT   11    6   10   30                                                  
CONECT   12    1   20   31                                                  
CONECT   13    2   20   32                                                  
CONECT   14    3   21   33                                                  
CONECT   15    4   21   34                                                  
CONECT   16    7   24   35                                                  
CONECT   17    6   19   45                                                  
CONECT   18    5   22   42                                                  
CONECT   19   17   23   27                                                  
CONECT   20   12   13   36                                                  
CONECT   21   14   15   37                                                  
CONECT   22    8   18   43                                                  
CONECT   23   10   19   43                                                  
CONECT   24   16   28   44                                                  
CONECT   25    9   38   42                                                  
CONECT   26   27   39   44                                                  
CONECT   27   19   26   28   40                                             
CONECT   28   24   27   41   45                                             
CONECT   29    7                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   18   25                                                       
CONECT   43   22   23                                                       
CONECT   44   24   26                                                       
CONECT   45   17   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

Download
3D PDB for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)
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SMILES for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)
OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
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INCHI for NP0336915 (8-C-Ascorbylepigallocatechin 3-gallate)
InChI=1/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2
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View in JSmol
Synonyms
ValueSource
8-C-Ascorbylepigallocatechin 3-gallic acidGenerator
Chemical FormulaC28H24O17
Average Mass632.4830 Da
Monoisotopic Mass632.10135 Da
IUPAC Name13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate
Traditional Name13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2
InChI KeyDKFWYWRZDCPNOB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentCatechin gallates  
Alternative Parents
Substituents
  • Catechin gallate
    • 

  • Epigallocatechin
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Benzoate ester
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzenetriol
    • 

  • Coumaran
    • 

  • Benzoic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Benzoyl
    • 

  • Furofuran
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Gamma butyrolactone
    • 

  • Monocyclic benzene moiety
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Tertiary alcohol
    • 

  • Tetrahydrofuran
    • 

  • Lactone
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.63ChemAxon
pKa (Strongest Acidic)7.98ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area293.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity142.73 m³·mol⁻¹ChemAxon
Polarizability57 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References