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

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 08:24:45 UTC

Updated at

2024-09-11 08:24:46 UTC

NP-MRD ID

NP0336915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-C-Ascorbylepigallocatechin 3-gallate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 20  1  0  0  0  0
 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


  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
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 20  1  0  0  0  0
 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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄O₁₇

Average Mass

632.4830 Da

Monoisotopic Mass

632.10135 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

DKFWYWRZDCPNOB-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.63	ChemAxon
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.73 m³·mol⁻¹	ChemAxon
Polarizability	57 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

Not Available

References

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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