NP-MRD: Showing NP-Card for 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0154882)

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Record Information

Version

2.0

Created at

2022-09-02 11:51:24 UTC

Updated at

2022-09-02 11:51:24 UTC

NP-MRD ID

NP0154882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Metzgeria conjugata. 2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004271515252D          

 53 58  0  0  0  0            999 V2000
   -4.2868    0.0000    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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 11 60  1  1
 12 61  1  1
 13 62  1  0
 14 63  1  6
 15 64  1  0
 16 65  1  1
 17 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  6
 23 70  1  0
 25 71  1  1
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 30 76  1  1
 31 77  1  0
 32 78  1  1
 33 79  1  0
 35 80  1  0
 39 81  1  0
 42 82  1  0
 43 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 50 87  1  0
 51 88  1  0
 53 89  1  0
M  END


  Mrv1533004271515252D          

 53 58  0  0  0  0            999 V2000
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   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    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
   -0.7145   -2.8875    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   -2.4750    0.0000 O   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    1.4289   -4.9500    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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 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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    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
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
   -3.5724   -2.8875    0.0000 C   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
   -4.2868   -1.6500    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 42  1  0  0  0  0
 36 42  2  0  0  0  0
 40 43  1  0  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
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)C(O)C(CO)OC2C2=C(O)C(C3OCC(O)C(O)C3O)=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c1-49-21-10-14(2-8-17(21)39)3-9-23(42)53-36-32(48)28(44)22(12-37)52-35(36)26-30(46)25(34-31(47)27(43)19(41)13-50-34)29(45)24-18(40)11-20(51-33(24)26)15-4-6-16(38)7-5-15/h2-11,19,22,27-28,31-32,34-39,41,43-48H,12-13H2,1H3

> <INCHI_KEY>
MBGNCPLGMURTMM-UHFFFAOYSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.667

> <EXACT_MASS>
740.195249699

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.88638883461473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.3950363963333308

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.627775730932454

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737345341858415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.643190217937491

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
181.19979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   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      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -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  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   21   36                                                  
CONECT   43   40   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43                                                       
CONECT   50    5   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₇

Average Mass

740.6670 Da

Monoisotopic Mass

740.19525 Da

IUPAC Name

2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(O)C(O)C(CO)OC2C2=C(O)C(C3OCC(O)C(O)C3O)=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C36H36O17/c1-49-21-10-14(2-8-17(21)39)3-9-23(42)53-36-32(48)28(44)22(12-37)52-35(36)26-30(46)25(34-31(47)27(43)19(41)13-50-34)29(45)24-18(40)11-20(51-33(24)26)15-4-6-16(38)7-5-15/h2-11,19,22,27-28,31-32,34-39,41,43-48H,12-13H2,1H3

InChI Key

MBGNCPLGMURTMM-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
Metzgeria conjugata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Methoxybenzene
Anisole
Styrene
Phenoxy compound
Phenol ether
Fatty acid ester
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	1.31	ALOGPS
logP	0.4	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	5.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.2 m³·mol⁻¹	ChemAxon
Polarizability	72.89 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

74977459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0154882)

MOL for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0154882 (2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)