NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0317737)

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Record Information

Version

2.0

Created at

2022-09-11 17:46:54 UTC

Updated at

2022-09-11 17:46:54 UTC

NP-MRD ID

NP0317737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2R,3R,4S,5S,6R)-2-{4-[(2R,3aR,5R,6aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Pluchea indica. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{4-[(2R,3aR,5R,6aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219462D          

 41 45  0  0  1  0            999 V2000
   -2.5154    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7987   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112219462D          

 41 45  0  0  1  0            999 V2000
   -2.5154    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7987   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -2.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2737   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737   -1.6839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0987   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -0.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2737   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.2549    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 11 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
  6 35  1  0  0  0  0
  5 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@H]1C[C@H]2O[C@H](C[C@H]2O1)C1=CC(OC)=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O13/c1-34-18-5-12(6-19(35-2)23(18)30)14-9-16-17(38-14)10-15(39-16)13-7-20(36-3)27(21(8-13)37-4)41-28-26(33)25(32)24(31)22(11-29)40-28/h5-8,14-17,22,24-26,28-33H,9-11H2,1-4H3/t14-,15-,16-,17-,22-,24-,25+,26-,28-/m1/s1

> <INCHI_KEY>
SYQOFUSBMZZRET-IOSXVJRESA-N

> <FORMULA>
C28H36O13

> <MOLECULAR_WEIGHT>
580.583

> <EXACT_MASS>
580.215591219

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.975345028467544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{4-[(2R,3aR,5R,6aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.036574233333333706

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200382143186205

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.302707771139511

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
174.98999999999998

> <JCHEM_REFRACTIVITY>
139.71380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{4-[(2R,3aR,5R,6aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.695   2.191   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.155   2.191   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.385   0.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.845   0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.075  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.299   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.744  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.514   0.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.054   0.858   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.824   2.191   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.364   2.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.824  -0.476   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.364  -0.476   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.134  -1.810   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.364  -3.143   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.134  -4.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.364  -5.811   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.824  -5.811   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.674  -4.477   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.444  -5.811   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.444  -3.143   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.984  -3.143   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.674  -1.810   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.444  -0.476   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.054  -1.810   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.824  -3.143   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.054  -4.477   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.514  -1.810   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.370  -1.722   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.845  -1.810   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.385  -1.810   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.155  -3.143   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.695  -3.143   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.155  -0.476   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.695  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   11                                                       
CONECT   33   10   34                                                       
CONECT   34   33    8   35                                                  
CONECT   35   34    6                                                       
CONECT   36    5   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₃

Average Mass

580.5830 Da

Monoisotopic Mass

580.21559 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{4-[(2R,3aR,5R,6aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{4-[(2R,3aR,5R,6aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@H]1C[C@H]2O[C@H](C[C@H]2O1)C1=CC(OC)=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1

InChI Identifier

InChI=1S/C28H36O13/c1-34-18-5-12(6-19(35-2)23(18)30)14-9-16-17(38-14)10-15(39-16)13-7-20(36-3)27(21(8-13)37-4)41-28-26(33)25(32)24(31)22(11-29)40-28/h5-8,14-17,22,24-26,28-33H,9-11H2,1-4H3/t14-,15-,16-,17-,22-,24-,25+,26-,28-/m1/s1

InChI Key

SYQOFUSBMZZRET-IOSXVJRESA-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
Pluchea indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Furofuran
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Fatty acyl
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Polyol
Ether
Primary alcohol
Alcohol
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	0.037	ChemAxon
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	174.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.98 Å³	ChemAxon
Number of Rings	5	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

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

162894139

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,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0317737)

MOL for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0317737 ((2r,3r,4s,5s,6r)-2-{4-[(2r,3ar,5r,6ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,2-b]furan-2-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)