NP-MRD: Showing NP-Card for Theaflavate B (NP0077819)

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Record Information

Version

2.0

Created at

2022-04-28 22:58:30 UTC

Updated at

2022-04-28 22:58:30 UTC

NP-MRD ID

NP0077819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theaflavate B

Description

(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulene-8-carboxylate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. Theaflavate B is found in Camellia sinensis . Based on a literature review very few articles have been published on (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulene-8-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200582D          

 51 57  0  0  1  0            999 V2000
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   -3.4869   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292200582D          

 51 57  0  0  1  0            999 V2000
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   -0.5428   -3.0263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2414   -3.7943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5744   -3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -4.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -5.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -4.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -4.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -6.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0580   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    1.1399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4869    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
  2 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  1 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 33  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 49  1  0  0  0  0
 48 50  1  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C(=O)O[C@H]1CC3=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C3O)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-14(5-25(43)32(31)46)36(48)51-30-12-20-23(41)7-16(38)9-29(20)49-34(30)13-1-2-21(39)24(42)4-13/h1-10,27,30,34-35,37-42,44-45,47H,11-12H2,(H,43,46)/t27-,30+,34+,35-/m1/s1

> <INCHI_KEY>
BPJXCOMQKJXVTC-WMMXUFHXSA-N

> <FORMULA>
C36H28O15

> <MOLECULAR_WEIGHT>
700.605

> <EXACT_MASS>
700.142820202

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
68.03396171576853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulene-8-carboxylate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.797297361666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.716261018745056

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.662966588212169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8103593747196234

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
177.5534

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -7.843  -2.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.509  -1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.075  -2.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.621  -3.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.489  -5.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.025  -5.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.072  -4.015   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.544  -4.469   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.587  -6.578   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.099  -3.986   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.139  -2.782   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.536  -5.420   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.013  -5.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.451  -7.083   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.072  -7.312   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.032  -6.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.470  -4.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.053  -4.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.430  -3.471   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.953  -3.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.515  -5.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.555  -6.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.038  -5.363   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.867  -2.037   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.411  -8.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.848  -9.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.808 -10.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.331 -10.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.894  -9.261   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.934  -8.057   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.417  -9.032   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.291 -11.899   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.509  -0.182   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.843   0.588   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.176  -0.182   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.176  -1.722   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.510  -2.492   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.510   0.588   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.175   0.588   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.842  -0.182   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.508   0.588   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.508   2.128   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.842   2.898   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.175   2.128   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.509   2.898   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.174   2.898   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.159   2.128   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.159   0.588   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.174  -0.182   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.493  -0.182   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.174   4.438   0.000  0.00  0.00           O+0
CONECT    1    2    7   36                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21                                                            
CONECT   24   19                                                            
CONECT   25   14   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33    2   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35    1   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   33   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   42   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   41                                                       
CONECT   50   48                                                            
CONECT   51   46                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulene-8-carboxylic acid	Generator

Chemical Formula

C₃₆H₂₈O₁₅

Average Mass

700.6050 Da

Monoisotopic Mass

700.14282 Da

IUPAC Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulene-8-carboxylate

Traditional Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1,2,8-trihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulene-6-carboxylate

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C(=O)O[C@H]1CC3=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C3O)C=C(O)C=C2O

InChI Identifier

InChI=1S/C36H28O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-14(5-25(43)32(31)46)36(48)51-30-12-20-23(41)7-16(38)9-29(20)49-34(30)13-1-2-21(39)24(42)4-13/h1-10,27,30,34-35,37-42,44-45,47H,11-12H2,(H,43,46)/t27-,30+,34+,35-/m1/s1

InChI Key

BPJXCOMQKJXVTC-WMMXUFHXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Camellia sinensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
1-benzopyran
Benzopyran
Chromane
Tropolone
Tropone
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.15	ALOGPS
logP	4.8	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.55 m³·mol⁻¹	ChemAxon
Polarizability	68.03 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154497571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Theaflavate B (NP0077819)

MOL for NP0077819 (Theaflavate B)

3D MOL for NP0077819 (Theaflavate B)

3D SDF for NP0077819 (Theaflavate B)

3D-SDF for NP0077819 (Theaflavate B)

PDB for NP0077819 (Theaflavate B)

3D PDB for NP0077819 (Theaflavate B)

SMILES for NP0077819 (Theaflavate B)

INCHI for NP0077819 (Theaflavate B)

Structure for NP0077819 (Theaflavate B)

3D Structure for NP0077819 (Theaflavate B)