NP-MRD: Showing NP-Card for 2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0180580)

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Record Information

Version

2.0

Created at

2022-09-03 18:57:58 UTC

Updated at

2022-09-03 18:57:58 UTC

NP-MRD ID

NP0180580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Description

Degalloyltheaflavonin belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Degalloyltheaflavonin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Degalloyltheaflavonin has been detected, but not quantified in, tea. 2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one is found in Camellia sinensis. This could make degalloyltheaflavonin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241220322D          

 56 62  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241220322D          

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    3.2375   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8103   -3.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -4.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -3.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246   -2.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  2  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 38 39  2  0  0  0  0
 38 56  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 55  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2

> <INCHI_KEY>
KJHVUKFVUVEKRC-UHFFFAOYSA-N

> <FORMULA>
C36H32O20

> <MOLECULAR_WEIGHT>
784.6273

> <EXACT_MASS>
784.148693464

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.32337638398275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
0.7171206219999995

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.788069587357805

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.418314783004424

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196085608578692

> <JCHEM_POLAR_SURFACE_AREA>
357.44000000000005

> <JCHEM_REFRACTIVITY>
186.31519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.043   6.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.043   5.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.710   4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.379   5.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.379   6.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.710   7.370   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.046   4.290   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.715   5.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   6.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.046   7.370   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.710   8.911   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.379   4.290   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.620   7.370   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.956   5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.620   4.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.620   2.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.956   1.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.289   2.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.289   4.290   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.620   5.061   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.620   1.978   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.715   1.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.046   2.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.379   1.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.379   0.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.046  -0.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.715   0.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.140   3.833   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.710   2.749   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.710  -0.337   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.289   1.207   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.715  -0.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.715  -1.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.049  -2.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.379  -1.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.379  -0.439   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.049   0.331   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.713  -2.751   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.043  -1.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.043  -0.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.713   0.331   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.049  -4.293   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.379   0.331   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.615  -2.751   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.615  -4.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.948  -5.063   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.948  -6.602   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.615  -7.370   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.715  -6.602   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.715  -5.063   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.049  -7.370   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.379  -6.602   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.615  -8.911   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.284  -7.370   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.284  -4.293   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.713  -4.293   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    5    9                                                       
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9                                                            
CONECT   14   19   15                                                       
CONECT   15    8   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   22   26   32                                                  
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   17                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36                                                       
CONECT   38   35   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   36   40                                                       
CONECT   42   34                                                            
CONECT   43   40                                                            
CONECT   44   33   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   45   49                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   38                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₂O₂₀

Average Mass

784.6273 Da

Monoisotopic Mass

784.14869 Da

IUPAC Name

5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2

InChI Key

KJHVUKFVUVEKRC-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
Camellia sinensis	LOTUS Database	35616633

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
Flavonoid o-glycoside
Epigallocatechin
Flavonoid-3-o-glycoside
Catechin
Hydroxyflavonoid
3'-hydroxyflavonoid
Flavone
Flavan-3-ol
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan
Biphenol
Hexose monosaccharide
Biphenyl
O-glycosyl compound
Chromone
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Pyran
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen 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	ALOGPS
logP	0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	357.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.32 m³·mol⁻¹	ChemAxon
Polarizability	72.32 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

HMDB0040548

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020323

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

131752851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0180580)

MOL for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

PDB for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

SMILES for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

INCHI for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

Structure for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0180580 (2-[2',3',4,4',5,6-hexahydroxy-6'-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)