NP-MRD: Showing NP-Card for {6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0269184)

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Record Information

Version

1.0

Created at

2022-09-08 14:33:41 UTC

Updated at

2022-09-08 14:33:41 UTC

NP-MRD ID

NP0269184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Description

{6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate 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. {6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Lycopodium clavatum. {6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511092D          

 53 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 52 84  1  1
 53 85  1  0
M  END


  Mrv1533004251511092D          

 53 58  0  0  0  0            999 V2000
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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
   -4.2868   -6.6000    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   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    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
    2.8579    0.8250    0.0000 O   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
    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
    2.8579   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  3 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 39 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-13-7-23(8-14-27)30-19-29(44)35-28(43)17-26(42)18-31(35)51-30/h1-19,32,36-43,47-48H,20H2

> <INCHI_KEY>
CGRSWPSYXURRMV-UHFFFAOYSA-N

> <FORMULA>
C39H32O14

> <MOLECULAR_WEIGHT>
724.671

> <EXACT_MASS>
724.17920571

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
73.58633616238117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.899271833

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.132096547179692

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576469951092878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498400942436087

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
188.1555

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    3   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   26                                                       
CONECT   39   18   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   39    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
{6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₃₂O₁₄

Average Mass

724.6710 Da

Monoisotopic Mass

724.17921 Da

IUPAC Name

{6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

{6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC1C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-13-7-23(8-14-27)30-19-29(44)35-28(43)17-26(42)18-31(35)51-30/h1-19,32,36-43,47-48H,20H2

InChI Key

CGRSWPSYXURRMV-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

Species Name	Source	Reference
Lycopodium clavatum	LOTUS Database	35616633

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
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Styrene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
1,2-diol
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	4.79	ALOGPS
logP	5.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.16 m³·mol⁻¹	ChemAxon
Polarizability	73.59 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

73829952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0269184)

MOL for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0269184 ({6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)