NP-MRD: Showing NP-Card for 3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one (NP0060142)

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Record Information

Version

2.0

Created at

2022-04-28 05:14:49 UTC

Updated at

2022-04-28 05:14:49 UTC

NP-MRD ID

NP0060142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one

Description

3-{[(2S,3S,4S)-4-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 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. 3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one is found in Mosla chinensis. Based on a literature review very few articles have been published on 3-{[(2S,3S,4S)-4-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207142D          

 51 56  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  0
 28 72  1  1
 29 73  1  0
 51 89  1  0
 32 74  1  0
 33 75  1  0
 36 76  1  1
 38 77  1  1
 39 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  6
 42 82  1  0
 43 83  1  6
 44 84  1  0
 45 85  1  6
 46 86  1  0
 47 87  1  0
 48 88  1  0
M  END


  Mrv1652304282207142D          

 51 56  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   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
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   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 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414    2.0945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6484    2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    3.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364    4.2204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9495    4.7725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6139    5.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3986    5.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    6.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    5.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    4.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    1.0550    0.0000 O   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
    2.1434   -0.4125    0.0000 C   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  1  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  2 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  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  1  1  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  1  0  0  0
 22 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 21 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(O[C@@H]3OC[C@@](O)(CO[C@@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H]3O)=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c1-44-15-6-16(35)19-17(7-15)49-24(13-2-4-14(5-3-13)48-28-23(39)22(38)20(36)18(8-33)50-28)25(21(19)37)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-7,18,20,22-23,26-30,33-36,38-43H,8-12H2,1H3/t18-,20+,22+,23-,26-,27-,28-,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
RVPUCZUNKUGGJU-MZYZIJAVSA-N

> <FORMULA>
C32H38O19

> <MOLECULAR_WEIGHT>
726.637

> <EXACT_MASS>
726.200729004

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72610733478854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4S)-4-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-2.745606485999998

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.470226673222193

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1504528664086315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
164.84839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4S)-4-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.437   3.910   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.944   4.230   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.276   5.441   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.522   6.347   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.361   7.878   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.506   8.909   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.879  10.315   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.344  10.791   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.559  11.822   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.704  12.852   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.348  10.154   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.028   8.648   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.012   8.588   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.897   3.910   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.421   2.445   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.378   1.969   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    2   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   48                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   44                                                  
CONECT   29   28   30   31   42                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37   39                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   33                                                       
CONECT   41   34                                                            
CONECT   42   29   43                                                       
CONECT   43   42   27                                                       
CONECT   44   28                                                            
CONECT   45   22   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   21                                                       
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   45                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₉

Average Mass

726.6370 Da

Monoisotopic Mass

726.20073 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(O[C@@H]3OC[C@@](O)(CO[C@@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H]3O)=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C32H38O19/c1-44-15-6-16(35)19-17(7-15)49-24(13-2-4-14(5-3-13)48-28-23(39)22(38)20(36)18(8-33)50-28)25(21(19)37)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-7,18,20,22-23,26-30,33-36,38-43H,8-12H2,1H3/t18-,20+,22+,23-,26-,27-,28-,29+,30+,31+,32+/m1/s1

InChI Key

RVPUCZUNKUGGJU-MZYZIJAVSA-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, 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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mosla chinensis	Plant	KNApSAcK

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 o-glycoside
Flavonoid-4p-o-glycoside
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	-0.62	ALOGPS
logP	-2.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.85 m³·mol⁻¹	ChemAxon
Polarizability	69.73 Å³	ChemAxon
Number of Rings	6	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

162983198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one (NP0060142)

MOL for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

3D MOL for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

3D SDF for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

3D-SDF for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

PDB for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

3D PDB for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

SMILES for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

INCHI for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

Structure for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)

3D Structure for NP0060142 (3-[(5-O-D-apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one)