NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate (NP0183246)

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Record Information

Version

2.0

Created at

2022-09-03 22:07:28 UTC

Updated at

2022-09-03 22:07:28 UTC

NP-MRD ID

NP0183246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

Description

3',5-Dihydroxy-4',5',6-trimethoxy-7-[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyloxy]isoflavone belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate is found in Iris domestica. Based on a literature review very few articles have been published on 3',5-Dihydroxy-4',5',6-trimethoxy-7-[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyloxy]isoflavone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200072D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042200072D          

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    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O15/c1-40-19-9-14(8-17(33)28(19)41-2)16-11-43-18-10-20(29(42-3)25(36)22(18)23(16)34)45-31-27(38)26(37)24(35)21(46-31)12-44-30(39)13-4-6-15(32)7-5-13/h4-11,21,24,26-27,31-33,35-38H,12H2,1-3H3/t21-,24-,26+,27-,31-/m1/s1

> <INCHI_KEY>
AQARCOFZFRLNNY-LLFHEIDASA-N

> <FORMULA>
C31H30O15

> <MOLECULAR_WEIGHT>
642.566

> <EXACT_MASS>
642.158470266

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.74965864629826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_LOGP>
2.5275250263333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.514885746301065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.75319450906355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491105016812524

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
155.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20                                                       
CONECT   27   15   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   13   32                                                  
CONECT   32   31                                                            
CONECT   33   11   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    9   39                                                  
CONECT   39   38    6   40                                                  
CONECT   40   39                                                            
CONECT   41    5   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
3',5-Dihydroxy-4',5',6-trimethoxy-7-[6-O-(4-hydroxybenzoyl)-b-D-glucopyranosyloxy]isoflavone	Generator
3',5-Dihydroxy-4',5',6-trimethoxy-7-[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyloxy]isoflavone	Generator

Chemical Formula

C₃₁H₃₀O₁₅

Average Mass

642.5660 Da

Monoisotopic Mass

642.15847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2C1=O

InChI Identifier

InChI=1S/C31H30O15/c1-40-19-9-14(8-17(33)28(19)41-2)16-11-43-18-10-20(29(42-3)25(36)22(18)23(16)34)45-31-27(38)26(37)24(35)21(46-31)12-44-30(39)13-4-6-15(32)7-5-13/h4-11,21,24,26-27,31-33,35-38H,12H2,1-3H3/t21-,24-,26+,27-,31-/m1/s1

InChI Key

AQARCOFZFRLNNY-LLFHEIDASA-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
Iris domestica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
3p-methoxyisoflavone
4p-o-methylisoflavone
3'-hydroxy,4'-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen 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

9072806

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10897544

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate (NP0183246)

MOL for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

3D MOL for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

3D SDF for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

3D-SDF for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

PDB for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

3D PDB for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

SMILES for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

INCHI for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

Structure for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)

3D Structure for NP0183246 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl 4-hydroxybenzoate)