NP-MRD: Showing NP-Card for Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (NP0044208)

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Record Information

Version

1.0

Created at

2021-12-05 19:30:54 UTC

Updated at

2021-12-05 20:12:11 UTC

NP-MRD ID

NP0044208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Description

Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is found in Anaphalis sinica, Bombax ceiba, Buddleja officinalis, Buddleja scordioides, Chrysanthemum indicum, Chrysanthemum zawadskii, Cirsium arvense , Cirsium japonicum, Fagopyrum dibotrys, Hyssopus officinalis, Isatis tinctoria, Linaria vulgaris , Melandrum firmum, Mentha aquatica L. , Mentha arvensis, Mentha longifolia , Silene firma, Teucridium parvifolium, Thalictrum simplex and Valeriana hardwickii .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241217312D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02241217312D          

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   -5.3591   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  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 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3

> <INCHI_KEY>
YFVGIJBUXMQFOF-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.452574366179775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.1394105826666648

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912183250106203

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.514051684205512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
140.41020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}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  O   UNK     0       4.667  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.000   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.000   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.667   2.695   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.667   4.235   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.333   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.333   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.001   4.235   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.335  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.001  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.001  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.669  -0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.335  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.667   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.337   0.385   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.669  -1.925   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.004  -2.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.004  -4.235   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.669   2.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.335   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.667   1.925   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.002   2.695   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.004   1.925   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.004   0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.338  -0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.336  -1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.671  -2.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.335   4.235   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.671   0.385   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.336  -2.695   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.671  -1.925   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8   12                                                  
CONECT    8    4    7    9                                                  
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   19                                                  
CONECT   12    7                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   11   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   20   29   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   22   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   25   34   36                                                  
CONECT   36   35   37   40                                                  
CONECT   37   27   36   38                                                  
CONECT   38   37                                                            
CONECT   39   31                                                            
CONECT   40   36                                                            
CONECT   41   16   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₄

Average Mass

592.5453 Da

Monoisotopic Mass

592.17921 Da

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3

InChI Key

YFVGIJBUXMQFOF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Jtkp6n	Sumner Lab, University of Missouri	Jay Koller	2021-12-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Anaphalis sinica	LOTUS Database	35616633
Bombax ceiba	LOTUS Database	35616633
Buddleja officinalis	LOTUS Database	35616633
Buddleja scordioides	LOTUS Database	35616633
Chrysanthemum indicum	LOTUS Database	35616633
Chrysanthemum zawadskii	LOTUS Database	35616633
Cirsium arvense	Plant	KNApSAcK
Cirsium japonicum	LOTUS Database	35616633
Fagopyrum dibotrys	LOTUS Database	35616633
Hyssopus officinalis L.	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Linaria vulgaris	Plant	KNApSAcK
Melandrum firmum	-	KNApSAcK
Mentha aquatica	Plant	KNApSAcK
Mentha arvensis	LOTUS Database	35616633
Mentha longifolia	Plant	KNApSAcK
Silene firma	LOTUS Database	35616633
Teucridium parvifolium	Plant	KNApSAcK
Thalictrum simplex	LOTUS Database	35616633
Valeriana hardwickii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
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	0.23	ALOGPS
logP	-0.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.41 m³·mol⁻¹	ChemAxon
Polarizability	58.45 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

FDB002767

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

5480901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (NP0044208)

MOL for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

3D MOL for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

3D SDF for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

3D-SDF for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

PDB for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

3D PDB for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

SMILES for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

INCHI for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

Structure for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)

3D Structure for NP0044208 (Linarin/5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one)