NP-MRD: Showing NP-Card for (2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0181009)

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Record Information

Version

2.0

Created at

2022-09-03 19:27:34 UTC

Updated at

2022-09-03 19:27:34 UTC

NP-MRD ID

NP0181009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate

Description

(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. (2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate is found in Joannesia princeps. Based on a literature review very few articles have been published on (2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221272D          

 64 71  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309032221272D          

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M  END
> <DATABASE_ID>
NP0181009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H44O19/c1-17-36(53)38(55)39(56)45(60-17)64-43-35(33-27(51)13-22(47)14-29(33)61-41(43)18-4-7-21(46)8-5-18)34-28(52)16-25(49)23-15-32(40(63-42(23)34)19-6-9-24(48)26(50)10-19)62-44(57)20-11-30(58-2)37(54)31(12-20)59-3/h4-14,16-17,32,35-36,38-41,43,45-56H,15H2,1-3H3/t17-,32+,35-,36-,38+,39+,40+,41+,43-,45-/m0/s1

> <INCHI_KEY>
XBTJDIMYLZJUFV-XKJIMSKFSA-N

> <FORMULA>
C45H44O19

> <MOLECULAR_WEIGHT>
888.828

> <EXACT_MASS>
888.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7938761482109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
4.571776652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.790931399935165

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.236841000378183

> <JCHEM_PKA_STRONGEST_BASIC>
-5.214803450201697

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
220.126

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.207   0.893   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.874   0.123   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.874  -1.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.540  -2.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.540  -3.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.206  -4.497   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.128  -3.727   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.206  -6.037   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.128  -6.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.461  -6.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.795  -6.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.129  -6.037   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.129  -4.497   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.462  -6.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.462  -8.347   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.165  -9.286   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.129  -9.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.604 -10.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.136 -10.421   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.762  -9.014   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.857  -7.768   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.294  -8.853   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199 -10.099   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.731  -9.938   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.573 -11.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.041 -11.667   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.415 -13.073   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.883 -13.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.749 -14.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.162 -15.887   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.536 -17.294   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.004 -17.455   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.378 -18.862   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.607 -16.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.218 -14.391   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.978 -11.989   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.644 -11.219   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.311 -11.989   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.192 -10.587   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.526 -11.357   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.880 -12.091   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.357 -13.529   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.387 -14.673   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.023 -14.299   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.928 -15.544   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.311 -13.529   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.937 -14.935   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.795  -8.347   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.461  -9.117   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.128  -8.347   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.206  -9.117   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.206 -10.657   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.540 -11.427   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.874 -10.657   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.207 -11.427   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.874  -9.117   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.207  -8.347   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.540  -8.347   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.874  -4.497   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.207  -3.727   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.541  -4.497   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -7.875  -3.727   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.207  -2.187   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.541  -1.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   59                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   48                                                  
CONECT   18   17   19   36                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   28   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46                                                            
CONECT   48   17   11   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49    9   51                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   51                                                       
CONECT   59    5   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60    3   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-8-[(2R,3S,4S)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₄₅H₄₄O₁₉

Average Mass

888.8280 Da

Monoisotopic Mass

888.24768 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C45H44O19/c1-17-36(53)38(55)39(56)45(60-17)64-43-35(33-27(51)13-22(47)14-29(33)61-41(43)18-4-7-21(46)8-5-18)34-28(52)16-25(49)23-15-32(40(63-42(23)34)19-6-9-24(48)26(50)10-19)62-44(57)20-11-30(58-2)37(54)31(12-20)59-3/h4-14,16-17,32,35-36,38-41,43,45-56H,15H2,1-3H3/t17-,32+,35-,36-,38+,39+,40+,41+,43-,45-/m0/s1

InChI Key

XBTJDIMYLZJUFV-XKJIMSKFSA-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
Joannesia princeps	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
B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin gallate
Flavonoid o-glycoside
Flavonoid-3-o-glycoside
Catechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Gallic acid or derivatives
Hexose monosaccharide
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
M-methoxybenzoic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid ester
Benzoate ester
M-dimethoxybenzene
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Dimethoxybenzene
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Catechol
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Ether
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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

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

162911917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0181009)

MOL for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0181009 ((2r,3r)-8-[(2r,3s,4s)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 4-hydroxy-3,5-dimethoxybenzoate)