NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate (NP0217130)

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Record Information

Version

2.0

Created at

2022-09-05 17:22:13 UTC

Updated at

2022-09-05 17:22:13 UTC

NP-MRD ID

NP0217130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate

Description

4,5-Dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 4,5-Dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510382D          

 47 51  0  0  0  0            999 V2000
   -2.1434   -3.7125    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
   -1.4289   -2.4750    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 15 41  2  0  0  0  0
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 44 46  2  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
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 43 81  1  0
M  END


  Mrv1533004241510382D          

 47 51  0  0  0  0            999 V2000
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  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  0  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  0  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 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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217130

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3

> <INCHI_KEY>
ISVJQJMGKFYXBW-UHFFFAOYSA-N

> <FORMULA>
C31H36O16

> <MOLECULAR_WEIGHT>
664.613

> <EXACT_MASS>
664.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.87529460144079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.5059564380000002

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.934856969047022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473432033376355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860145010294

> <JCHEM_POLAR_SURFACE_AREA>
229.35999999999996

> <JCHEM_REFRACTIVITY>
156.02490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   22   34                                                  
CONECT   34   33                                                            
CONECT   35   19   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   17   40                                                  
CONECT   40   39                                                            
CONECT   41   15   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   13   47                                                  
CONECT   47   46    9                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₁H₃₆O₁₆

Average Mass

664.6130 Da

Monoisotopic Mass

664.20034 Da

IUPAC Name

4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3

InChI Key

ISVJQJMGKFYXBW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-6-o-glycoside
Flavonoid o-glycoside
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
Disaccharide
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.9	ALOGPS
logP	-0.51	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.02 m³·mol⁻¹	ChemAxon
Polarizability	65.88 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

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Phenol Explorer Compound ID

Not Available

FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

Not Available

PDB ID

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ChEBI ID

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Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate (NP0217130)

MOL for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

3D MOL for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

3D SDF for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

3D-SDF for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

PDB for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

3D PDB for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

SMILES for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

INCHI for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

Structure for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)

3D Structure for NP0217130 (4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl acetate)