NP-MRD: Showing NP-Card for Theaflavonin (NP0056154)

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Record Information

Version

2.0

Created at

2022-04-28 02:00:57 UTC

Updated at

2022-04-28 02:00:57 UTC

NP-MRD ID

NP0056154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theaflavonin

Description

Theaflavonin belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Theaflavonin is found in Camellia sinensis var. assamica . Based on a literature review very few articles have been published on Theaflavonin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204002D          

 67 74  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282204002D          

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M  END
> <DATABASE_ID>
NP0056154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2[C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2/t25-,26-,33-,37+,38-,39-,43+/m1/s1

> <INCHI_KEY>
LUYANQLLUZLLRS-MKIXGOAUSA-N

> <FORMULA>
C43H36O24

> <MOLECULAR_WEIGHT>
936.737

> <EXACT_MASS>
936.159652039

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
86.27636362928223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[6'-(5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.301724505666665

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.517683563913896

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.354068111314223

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489313536914375

> <JCHEM_POLAR_SURFACE_AREA>
424.2000000000001

> <JCHEM_REFRACTIVITY>
222.07990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[6'-(5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.629 -12.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.295 -13.734   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.038 -12.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.038 -11.424   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.295 -10.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.629 -11.424   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.295  -9.114   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.038  -8.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.372  -9.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.372 -10.654   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.706  -8.344   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.706  -6.804   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.026  -5.298   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.039  -6.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.039  -4.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.373  -3.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.707  -4.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.707  -6.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.373  -6.804   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.040  -6.804   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.040  -3.724   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.373  -2.184   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.867  -7.098   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.637  -8.432   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.177  -8.432   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.947  -7.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.177  -5.764   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.637  -5.764   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.466  -5.866   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.905   1.246   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.145  -1.280   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.132   0.476   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.683  -6.085   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.487  -7.098   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.947  -9.765   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.372 -13.734   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -3.963 -13.734   0.000  0.00  0.00           O+0
CONECT    1    2    6   67                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23    8   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   65                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   30   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   60                                                  
CONECT   41   40   42   57                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   38   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   41   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   40                                                       
CONECT   61   59                                                            
CONECT   62   57                                                            
CONECT   63   27                                                            
CONECT   64   26                                                            
CONECT   65   25                                                            
CONECT   66    3                                                            
CONECT   67    1                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₆O₂₄

Average Mass

936.7370 Da

Monoisotopic Mass

936.15965 Da

IUPAC Name

(2R,3R)-2-[6'-(5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2R,3R)-2-[6'-(5,7-dihydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2[C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2/t25-,26-,33-,37+,38-,39-,43+/m1/s1

InChI Key

LUYANQLLUZLLRS-MKIXGOAUSA-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 var. assamica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin gallate
Flavonoid o-glycoside
Flavonoid-3-o-glycoside
Epigallocatechin
Catechin
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan-3-ol
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
Flavan
Biphenol
Galloyl ester
Biphenyl
Gallic acid or derivatives
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
Benzoate ester
1-benzopyran
Chromane
Benzopyran
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Benzoyl
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	2.96	ALOGPS
logP	2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.35	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	424.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	222.08 m³·mol⁻¹	ChemAxon
Polarizability	86.28 Å³	ChemAxon
Number of Rings	8	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

Not Available

KNApSAcK ID

C00008920

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

15673894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Theaflavonin (NP0056154)

MOL for NP0056154 (Theaflavonin)

3D MOL for NP0056154 (Theaflavonin)

3D SDF for NP0056154 (Theaflavonin)

3D-SDF for NP0056154 (Theaflavonin)

PDB for NP0056154 (Theaflavonin)

3D PDB for NP0056154 (Theaflavonin)

SMILES for NP0056154 (Theaflavonin)

INCHI for NP0056154 (Theaflavonin)

Structure for NP0056154 (Theaflavonin)

3D Structure for NP0056154 (Theaflavonin)