NP-MRD: Showing NP-Card for Luteolin 4'-methyl ether 3'-sulfate (NP0052680)

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Record Information

Version

2.0

Created at

2022-04-27 23:38:57 UTC

Updated at

2022-04-27 23:38:57 UTC

NP-MRD ID

NP0052680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luteolin 4'-methyl ether 3'-sulfate

Description

[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Luteolin 4'-methyl ether 3'-sulfate is found in Lachenalia unifolia. [5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308221911592D          

 26 28  0  0  0  0            999 V2000
    7.1447   -2.4750    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    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434    1.2375    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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 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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
M  END

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.8170   -2.7960    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -1.4093    0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.9628    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.8791    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -1.4212    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.0648    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.3300    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    1.6533    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.9961   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    3.1955   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.0020   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    1.3103   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    2.6456   -0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.2812   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.0415   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -2.0568   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -1.3213   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.3155   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -0.5997   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    0.8031    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.3913    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    1.3574    0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    2.0973   -0.4170 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.2554    2.3328   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    3.4767   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429    1.2715   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -3.3320    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -3.2476   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -2.9555    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -2.9360    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -2.1472    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    2.4583    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    2.9990   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.5267   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -3.0160   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -2.3665   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    1.8723    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    1.8688   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 21  2  0
 21 22  1  0
 22 23  1  0
 23 26  1  0
 23 24  2  0
 23 25  2  0
 21 20  1  0
 20  6  2  0
  6  5  1  0
  5  4  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  4  3  1  0
 19  7  1  0
 18 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 38  1  0
 20 37  1  0
  5 31  1  0
  4 30  1  0
  8 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
M  END


  Mrv1652308221911592D          

 26 28  0  0  0  0            999 V2000
    7.1447   -2.4750    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    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    2.1434    1.2375    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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 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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052680

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-7,17-18H,1H3,(H,20,21,22)

> <INCHI_KEY>
TUEWEAXVGDUYJZ-UHFFFAOYSA-N

> <FORMULA>
C16H12O9S

> <MOLECULAR_WEIGHT>
380.32

> <EXACT_MASS>
380.02020314

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08970281647221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
2.073704521666666

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.577744194340473

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5046287925812054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7959899056604165

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
89.3689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -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  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.441   0.564   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.901  -2.104   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      14.671  -0.770   0.000  0.00  0.00           S+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   14                                                       
CONECT    5    9   10                                                       
CONECT    6    9   15                                                       
CONECT    7   11   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   17                                                  
CONECT   10    5   16   18                                                  
CONECT   11    7   16   19                                                  
CONECT   12    3   14   23                                                  
CONECT   13    7    8   24                                                  
CONECT   14    4   12   25                                                  
CONECT   15    6   16   24                                                  
CONECT   16   10   11   15                                                  
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    1   12                                                       
CONECT   24   13   15                                                       
CONECT   25   14   26                                                       
CONECT   26   20   21   22   25                                             
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonate	Generator
[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonate	Generator
[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₂O₉S

Average Mass

380.3200 Da

Monoisotopic Mass

380.02020 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H12O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-7,17-18H,1H3,(H,20,21,22)

InChI Key

TUEWEAXVGDUYJZ-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
Lachenalia unifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110826 )

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	0.88	ALOGPS
logP	2.07	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.37 m³·mol⁻¹	ChemAxon
Polarizability	35.09 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

HMDB0133341

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB090387

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

44258235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Luteolin 4'-methyl ether 3'-sulfate (NP0052680)

MOL for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

3D MOL for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

3D SDF for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

3D-SDF for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

PDB for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

3D PDB for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

SMILES for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

INCHI for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

Structure for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)

3D Structure for NP0052680 (Luteolin 4'-methyl ether 3'-sulfate)