NP-MRD: Showing NP-Card for 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide (NP0045623)

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Record Information

Version

2.0

Created at

2022-03-17 19:32:55 UTC

Updated at

2022-03-17 19:32:55 UTC

NP-MRD ID

NP0045623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02241212162D          

 37 41  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8119    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0974    2.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.8169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 21  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 26 33  1  1  0  0  0
 27 34  1  6  0  0  0
 28 35  1  1  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END

  Mrv0541 02241212162D          

 37 41  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8119    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0974    2.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.8169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 21  3  1  0  0  0  0
  3  2  2  0  0  0  0
 19  2  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 26 33  1  1  0  0  0
 27 34  1  6  0  0  0
 28 35  1  1  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1

> <INCHI_KEY>
CHIQYVBCRPLTQS-QJAHINBCSA-N

> <FORMULA>
C23H20O14

> <MOLECULAR_WEIGHT>
520.3965

> <EXACT_MASS>
520.085305348

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26529189883048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.24813208733333353

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.665029885726991

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9722709847865074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815907

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
117.4112

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.355  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.688  -2.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.688  -3.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.355  -4.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.021  -3.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.021  -2.325   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.687  -1.555   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.687  -4.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.354  -3.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.354  -2.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.980  -1.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.314   0.755   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.980  -0.015   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.314  -2.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.647  -1.555   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.647  -0.015   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.687  -6.175   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.355  -6.175   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.153  -1.849   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.058  -3.095   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.153  -4.341   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.980  -4.635   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.314  -3.865   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.314   2.295   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.648   0.755   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.982   1.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.982   3.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.648   3.835   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.315   3.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.315   1.525   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.981   0.755   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.981   3.835   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.316   0.755   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.316   3.835   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.648   5.375   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.649   1.525   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.316  -0.785   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    4   21    2                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    8    6                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   22                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   24                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   31                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21    3   20                                                       
CONECT   22    9   23                                                       
CONECT   23   22                                                            
CONECT   24   12                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   32                                                  
CONECT   30   25   29   31                                                  
CONECT   31   16   30                                                       
CONECT   32   29                                                            
CONECT   33   26   36   37                                                  
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   33                                                            
CONECT   37   33                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀O₁₄

Average Mass

520.3965 Da

Monoisotopic Mass

520.08531 Da

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1

InChI Key

CHIQYVBCRPLTQS-QJAHINBCSA-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
Spinacia oleracea	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
3-methoxychromone
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Phenol ether
Phenoxy compound
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
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	1.22	ALOGPS
logP	0.25	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.41 m³·mol⁻¹	ChemAxon
Polarizability	48.27 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001550

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

10896620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide (NP0045623)

MOL for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D MOL for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D SDF for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D-SDF for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

PDB for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D PDB for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

SMILES for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

INCHI for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

Structure for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)

3D Structure for NP0045623 (5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide)