NP-MRD: Showing NP-Card for Eupalitin 3-O-sulfate (NP0053196)

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Record Information

Version

2.0

Created at

2022-04-27 23:56:56 UTC

Updated at

2022-04-27 23:56:56 UTC

NP-MRD ID

NP0053196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eupalitin 3-O-sulfate

Description

Eupalitin 3-o-sulfate belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Eupalitin 3-O-sulfate is found in Brickellia longifolia, Flaveria chloraefolia and Mikania cordata. Eupalitin 3-o-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121520492D          

 28 30  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
    2.8579   -2.4750    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
    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 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
    0.0000   -1.6500    0.0000 O   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
    4.2868   -0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   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
    5.0013   -0.4125    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  2  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
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    4.5321   -2.4410   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -1.0615   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -0.3042   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.9224   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -0.2064   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.8009    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.1345    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.9617    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -0.5832    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -1.4356    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -2.7037    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -3.5677    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -3.1099   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.2627   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.2036    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    1.9347    0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    2.6542   -0.3245 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0437    4.1585   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    2.1632   -1.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    2.3569   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    1.8826    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    3.0992    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    1.1802    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    1.8338    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    3.1689    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    1.0437   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.6945   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    1.8121    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -2.8913   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -2.6649   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -2.9046   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -1.9704   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    0.3749    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485   -1.0958    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   -4.1994    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -4.1125   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -2.6565   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863    2.9405    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    3.9365    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    1.8802    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753    0.9232    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    2.7491    0.6334 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 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 23 21  1  0
 21 22  2  0
 21 15  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 17 18  2  0
 17 19  2  0
 15  7  2  0
  7  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 26  3  1  0
 14  8  1  0
  6  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 25 39  1  0
 28 40  1  0
 28 41  1  0
 28 42  1  0
 20 38  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
M  END


  Mrv0541 04121520492D          

 28 30  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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
    2.8579   -2.4750    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
    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 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
    0.0000   -1.6500    0.0000 O   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
    4.2868   -0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   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
    5.0013   -0.4125    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  2  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
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1OC)C(=O)C(OS(O)(=O)=O)=C(O2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O10S/c1-24-11-7-10-12(13(19)16(11)25-2)14(20)17(27-28(21,22)23)15(26-10)8-3-5-9(18)6-4-8/h3-7,18-19H,1-2H3,(H,21,22,23)

> <INCHI_KEY>
YLELFVGSHOFEAD-UHFFFAOYSA-N

> <FORMULA>
C17H14O10S

> <MOLECULAR_WEIGHT>
410.35

> <EXACT_MASS>
410.030767825

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68812293005682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.9727742296666664

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.651397873880238

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4359591780796714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.582565118301599

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
95.81860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eupalitin 3-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       8.002  -4.620   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       6.462  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.542  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    7   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
Eupalitin 3-O-sulfuric acid	Generator
Eupalitin 3-O-sulphate	Generator
Eupalitin 3-O-sulphuric acid	Generator

Chemical Formula

C₁₇H₁₄O₁₀S

Average Mass

410.3500 Da

Monoisotopic Mass

410.03077 Da

IUPAC Name

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

Traditional Name

eupalitin 3-O-sulfate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1OC)C(=O)C(OS(O)(=O)=O)=C(O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O10S/c1-24-11-7-10-12(13(19)16(11)25-2)14(20)17(27-28(21,22)23)15(26-10)8-3-5-9(18)6-4-8/h3-7,18-19H,1-2H3,(H,21,22,23)

InChI Key

YLELFVGSHOFEAD-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
Brickellia longifolia	Plant	KNApSAcK
Flaveria chloraefolia	Plant	KNApSAcK
Mikania cordata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112883 )

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	1.11	ALOGPS
logP	1.97	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.82 m³·mol⁻¹	ChemAxon
Polarizability	37.69 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

44259774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Eupalitin 3-O-sulfate (NP0053196)

MOL for NP0053196 (Eupalitin 3-O-sulfate)

3D MOL for NP0053196 (Eupalitin 3-O-sulfate)

3D SDF for NP0053196 (Eupalitin 3-O-sulfate)

3D-SDF for NP0053196 (Eupalitin 3-O-sulfate)

PDB for NP0053196 (Eupalitin 3-O-sulfate)

3D PDB for NP0053196 (Eupalitin 3-O-sulfate)

SMILES for NP0053196 (Eupalitin 3-O-sulfate)

INCHI for NP0053196 (Eupalitin 3-O-sulfate)

Structure for NP0053196 (Eupalitin 3-O-sulfate)

3D Structure for NP0053196 (Eupalitin 3-O-sulfate)