NP-MRD: Showing NP-Card for 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid (NP0060137)

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Record Information

Version

2.0

Created at

2022-04-28 05:14:32 UTC

Updated at

2022-04-28 05:14:32 UTC

NP-MRD ID

NP0060137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid

Description

Kaempferol 8-c-sulfate belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid is found in Phyllanthus virgatus . Based on a literature review very few articles have been published on Kaempferol 8-c-sulfate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207142D          

 25 27  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   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
   -3.5724   -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
    0.0000   -1.6500    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 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
    2.1434   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.8473   -3.4961    0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -2.3258    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -1.7141    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -2.4854    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.4538    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    0.2026    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    1.5401    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2159    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    1.6275    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    2.3118    0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.3426    1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -0.3348    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    0.2229   -0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.2896   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.4320   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    2.0484   -1.7758 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.9998    2.3818   -2.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    2.2356   -2.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    3.2000   -0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.1164   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    0.6279   -2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -1.3849   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -2.1467   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -3.3998    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -1.5888   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -3.4056    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    2.0604   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    3.2529   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    2.8413    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.1301    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.3403    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653    2.7614    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941    0.2289   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -1.8054   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -4.1165    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6 12  1  0
 12 11  2  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  2 25  1  0
 25 23  2  0
 23 24  1  0
 23 22  1  0
 22 20  2  0
 20 21  1  0
 20 15  1  0
 15 14  2  0
 14 13  1  0
 15 16  1  0
 16 19  1  0
 16 17  2  0
 16 18  2  0
 11  9  1  0
 13  5  1  0
 14 25  1  0
 10 29  1  0
  8 28  1  0
  7 27  1  0
 12 31  1  0
 11 30  1  0
  4 26  1  0
 24 35  1  0
 22 34  1  0
 21 33  1  0
 19 32  1  0
M  END


  Mrv1652304282207142D          

 25 27  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   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
   -3.5724   -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
    0.0000   -1.6500    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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 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
    2.1434   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060137

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O9S/c16-7-3-1-6(2-4-7)13-12(20)11(19)10-8(17)5-9(18)15(14(10)24-13)25(21,22)23/h1-5,16-18,20H,(H,21,22,23)

> <INCHI_KEY>
LXSRUEIBKBIXFV-UHFFFAOYSA-N

> <FORMULA>
C15H10O9S

> <MOLECULAR_WEIGHT>
366.3

> <EXACT_MASS>
366.004553076

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7105236770721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromene-8-sulfonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
2.2907715023333335

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.833180777795443

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.69161716763555

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132763816936493

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
85.50379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 8-C-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.127  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    2    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   18                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 8-c-sulfuric acid	Generator
Kaempferol 8-c-sulphate	Generator
Kaempferol 8-c-sulphuric acid	Generator

Chemical Formula

C₁₅H₁₀O₉S

Average Mass

366.3000 Da

Monoisotopic Mass

366.00455 Da

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromene-8-sulfonic acid

Traditional Name

kaempferol 8-C-sulfate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H10O9S/c16-7-3-1-6(2-4-7)13-12(20)11(19)10-8(17)5-9(18)15(14(10)24-13)25(21,22)23/h1-5,16-18,20H,(H,21,22,23)

InChI Key

LXSRUEIBKBIXFV-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
Phyllanthus virgatus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Arylsulfonic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organosulfur compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112001 )

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	0.55	ALOGPS
logP	2.29	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.5 m³·mol⁻¹	ChemAxon
Polarizability	32.71 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

C00013808

Chemspider ID

8675857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10500456

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid (NP0060137)

MOL for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

3D MOL for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

3D SDF for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

3D-SDF for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

PDB for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

3D PDB for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

SMILES for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

INCHI for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

Structure for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)

3D Structure for NP0060137 (3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-sulfonic acid)