NP-MRD: Showing NP-Card for 2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate (NP0258199)

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Record Information

Version

2.0

Created at

2022-09-07 23:32:27 UTC

Updated at

2022-09-07 23:32:27 UTC

NP-MRD ID

NP0258199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

Description

6-{4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate 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. 2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate is found in Balanophora tobiracola. 6-{4-[3-(3,4-Dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518012D          

 54 58  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   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
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    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 42 79  1  0
 44 80  1  0
 45 81  1  0
  4 55  1  6
 47 82  1  0
 49 83  1  0
 51 84  1  0
 53 85  1  0
 54 86  1  0
M  END


  Mrv1533004151518012D          

 54 58  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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 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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   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
    4.2868   -4.1250    0.0000 C   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
    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
    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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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 O   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   -2.8875    0.0000 C   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 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
   -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
   -3.5724   -2.8875    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
   -3.5724   -1.2375    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
   -2.1434   -0.4125    0.0000 O   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  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  7 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 46 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O19/c36-12-26-31(53-33(49)14-6-22(42)28(46)23(43)7-14)32(54-34(50)15-8-24(44)29(47)25(45)9-15)30(48)35(52-26)51-16-10-20(40)27(21(41)11-16)18(38)4-2-13-1-3-17(37)19(39)5-13/h1,3,5-11,26,30-32,35-37,39-48H,2,4,12H2

> <INCHI_KEY>
TYOPIUUVCAEFBG-UHFFFAOYSA-N

> <FORMULA>
C35H32O19

> <MOLECULAR_WEIGHT>
756.622

> <EXACT_MASS>
756.15377881

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.58252050489968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.493114885000001

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.30436413360227

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.763429793864555

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635539155701

> <JCHEM_POLAR_SURFACE_AREA>
330.89

> <JCHEM_REFRACTIVITY>
179.362

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+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  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    7                                                       
CONECT   27    5   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   29    3   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
6-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₅H₃₂O₁₉

Average Mass

756.6220 Da

Monoisotopic Mass

756.15378 Da

IUPAC Name

2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C35H32O19/c36-12-26-31(53-33(49)14-6-22(42)28(46)23(43)7-14)32(54-34(50)15-8-24(44)29(47)25(45)9-15)30(48)35(52-26)51-16-10-20(40)27(21(41)11-16)18(38)4-2-13-1-3-17(37)19(39)5-13/h1,3,5-11,26,30-32,35-37,39-48H,2,4,12H2

InChI Key

TYOPIUUVCAEFBG-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
Balanophora tobiracola	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
2'-hydroxy-dihydrochalcone
Tannin
Cinnamylphenol
Linear 1,3-diarylpropanoid
Phenolic glycoside
Galloyl ester
Alkyl-phenylketone
Hexose monosaccharide
Gallic acid or derivatives
Butyrophenone
O-glycosyl compound
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Phenylketone
Pyrogallol derivative
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Benzoyl
Catechol
Phenol ether
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Polyol
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.89	ALOGPS
logP	4.49	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	330.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.36 m³·mol⁻¹	ChemAxon
Polarizability	70.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

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

73804558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate (NP0258199)

MOL for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

PDB for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

Structure for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0258199 (2-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)