NP-MRD: Showing NP-Card for 6-Hydroxyluteolin 3'-methyl ether 7-sulfate (NP0052716)

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Record Information

Version

2.0

Created at

2022-04-27 23:40:18 UTC

Updated at

2022-04-27 23:40:18 UTC

NP-MRD ID

NP0052716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Hydroxyluteolin 3'-methyl ether 7-sulfate

Description

6-Hydroxyluteolin 3'-methyl ether 7-sulfate belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. 6-Hydroxyluteolin 3'-methyl ether 7-sulfate is found in Lippia canescens and Lippia nodiflora . 6-Hydroxyluteolin 3'-methyl ether 7-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505402D          

 27 29  0  0  0  0            999 V2000
   -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 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
   -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
   -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
    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
    4.2868   -0.0000    0.0000 O   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
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.5230    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  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.9265   -0.9438    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257    0.4495    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    1.0198    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    0.2254    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    0.8019   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.0052   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -1.3778   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -2.1201   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -3.3685   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -1.4669   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -2.1298   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -3.4892   -0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.3933   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100   -2.1110   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.0225   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    0.6961   -0.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923    1.2245    0.4210 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.4704    2.5700    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4293    1.3714    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    0.1628    1.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    0.5981   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.0911   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145    0.5590   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    2.1805   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.9866   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    2.3895    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.1970    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -1.4531   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -1.3927    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981   -1.0982    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8371    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -1.9214   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -4.2465   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -1.6330   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578   -0.5139    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.6770   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    2.6408   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    4.0626   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    2.8028    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 17 18  2  0
 17 19  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 26  3  1  0
 23  6  1  0
 22 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 24 37  1  0
 25 38  1  0
 27 39  1  0
  7 32  1  0
 12 33  1  0
 14 34  1  0
 20 35  1  0
 21 36  1  0
M  END


  Mrv1533004161505402D          

 27 29  0  0  0  0            999 V2000
   -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 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
   -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
   -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
    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
    4.2868   -0.0000    0.0000 O   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
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.5230    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  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(O)=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-8(11)17)10-5-9(18)14-12(25-10)6-13(15(19)16(14)20)26-27(21,22)23/h2-6,17,19-20H,1H3,(H,21,22,23)

> <INCHI_KEY>
CWSOZWHESKRJLP-UHFFFAOYSA-N

> <FORMULA>
C16H12O10S

> <MOLECULAR_WEIGHT>
396.32

> <EXACT_MASS>
396.01511776

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06684860940702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
2.4201392000000004

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.133024942421437

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6480024037303798

> <JCHEM_PKA_STRONGEST_BASIC>
-4.710504093700448

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
91.3498

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       9.336  -2.310   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.106  -3.644   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.566  -0.976   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   26                                                       
CONECT   26   25   14   27                                                  
CONECT   27   26   10                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxyluteolin 3'-methyl ether 7-sulfuric acid	Generator
6-Hydroxyluteolin 3'-methyl ether 7-sulphate	Generator
6-Hydroxyluteolin 3'-methyl ether 7-sulphuric acid	Generator

Chemical Formula

C₁₆H₁₂O₁₀S

Average Mass

396.3200 Da

Monoisotopic Mass

396.01512 Da

IUPAC Name

[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

Traditional Name

[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(O)=C(OS(O)(=O)=O)C=C2O1

InChI Identifier

InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-8(11)17)10-5-9(18)14-12(25-10)6-13(15(19)16(14)20)26-27(21,22)23/h2-6,17,19-20H,1H3,(H,21,22,23)

InChI Key

CWSOZWHESKRJLP-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, 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
Lippia canescens	Plant	KNApSAcK
Lippia nodiflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
Arylsulfate
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Pyran
Benzenoid
Sulfuric acid ester
Monocyclic benzene moiety
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111256 )

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	1.05	ALOGPS
logP	2.42	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.35 m³·mol⁻¹	ChemAxon
Polarizability	36.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

13845915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Hydroxyluteolin 3'-methyl ether 7-sulfate (NP0052716)

MOL for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

3D MOL for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

3D SDF for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

3D-SDF for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

PDB for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

3D PDB for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

SMILES for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

INCHI for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

Structure for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)

3D Structure for NP0052716 (6-Hydroxyluteolin 3'-methyl ether 7-sulfate)