NP-MRD: Showing NP-Card for Kaempferol 3,7-di-O-sulfate (NP0053189)

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Record Information

Version

2.0

Created at

2022-04-27 23:56:44 UTC

Updated at

2022-04-27 23:56:44 UTC

NP-MRD ID

NP0053189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3,7-di-O-sulfate

Description

Kaempferol 3,7-di-o-sulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Kaempferol 3,7-di-O-sulfate is found in Dillenia bracteata, Pluchea dioscorides , Reaumuria mucronata and Schumacheria castaneifolia. Kaempferol 3,7-di-o-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519582D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -2.8875    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
   -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
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   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
    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
    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.3498    3.0882    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.9095    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.2260    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    2.0179    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    2.9293   -0.6112 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6204    4.0822   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    2.0570   -1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    3.5845   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.0500    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -0.7646   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.3336    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.0784   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -2.2809   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -3.0008   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -2.7538   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -2.0150   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.6720   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -0.1024   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7920   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -0.2568   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.0189   -0.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -1.9260    0.6185 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.1373   -3.2331    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -2.1217    1.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707   -1.0845    1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    1.0303    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    1.7911    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    3.0773    0.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.2269    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    3.5611    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    0.5733    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.6890    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -3.8876   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -3.7127   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -2.4283   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -1.8254   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -1.3975    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.5209    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.7497    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10 16  1  0
 16 15  2  0
 10  9  1  0
  9  3  2  0
  3  4  1  0
  4  5  1  0
  5  8  1  0
  5  6  2  0
  5  7  2  0
  3  2  1  0
  2  1  2  0
  2 29  1  0
 29 27  2  0
 27 28  1  0
 27 26  1  0
 26 20  2  0
 20 21  1  0
 21 22  1  0
 22 25  1  0
 22 23  2  0
 22 24  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 15 13  1  0
 17  9  1  0
 18 29  1  0
 14 33  1  0
 12 32  1  0
 11 31  1  0
 16 35  1  0
 15 34  1  0
  8 30  1  0
 28 39  1  0
 26 38  1  0
 25 37  1  0
 19 36  1  0
M  END


  Mrv1533004231519582D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -2.8875    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
   -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
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   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
    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
    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)

> <INCHI_KEY>
CBWPMMFEOJLIPC-UHFFFAOYSA-N

> <FORMULA>
C15H10O12S2

> <MOLECULAR_WEIGHT>
446.35

> <EXACT_MASS>
445.96136811

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99792193433404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
1.509238093

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.2946057672254563

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.929078711063066

> <JCHEM_PKA_STRONGEST_BASIC>
-5.467719885157907

> <JCHEM_POLAR_SURFACE_AREA>
193.95999999999998

> <JCHEM_REFRACTIVITY>
94.86489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 3,7-di-O-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       9.336  -2.310   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.106  -3.644   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.566  -0.976   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   29                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28                                                       
CONECT   28   27   17   29                                                  
CONECT   29   28    8                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3,7-di-O-sulfuric acid	Generator
Kaempferol 3,7-di-O-sulphate	Generator
Kaempferol 3,7-di-O-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₀O₁₂S₂

Average Mass

446.3500 Da

Monoisotopic Mass

445.96137 Da

IUPAC Name

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

Traditional Name

kaempferol 3,7-di-O-sulfate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1

InChI Identifier

InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)

InChI Key

CBWPMMFEOJLIPC-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
Dillenia bracteata	Plant	KNApSAcK
Pluchea dioscorides	Plant	KNApSAcK
Reaumuria mucronata	Plant	KNApSAcK
Schumacheria castaneifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111999 )

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	-0.56	ALOGPS
logP	1.51	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.86 m³·mol⁻¹	ChemAxon
Polarizability	38 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

12988285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 3,7-di-O-sulfate (NP0053189)

MOL for NP0053189 (Kaempferol 3,7-di-O-sulfate)

3D MOL for NP0053189 (Kaempferol 3,7-di-O-sulfate)

3D SDF for NP0053189 (Kaempferol 3,7-di-O-sulfate)

3D-SDF for NP0053189 (Kaempferol 3,7-di-O-sulfate)

PDB for NP0053189 (Kaempferol 3,7-di-O-sulfate)

3D PDB for NP0053189 (Kaempferol 3,7-di-O-sulfate)

SMILES for NP0053189 (Kaempferol 3,7-di-O-sulfate)

INCHI for NP0053189 (Kaempferol 3,7-di-O-sulfate)

Structure for NP0053189 (Kaempferol 3,7-di-O-sulfate)

3D Structure for NP0053189 (Kaempferol 3,7-di-O-sulfate)