Np mrd loader

Showing NP-Card for Fluticasone (NP0334120)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 22:16:37 UTC
Updated at2024-09-09 22:16:37 UTC
NP-MRD IDNP0334120
Secondary Accession NumbersNone
Natural Product Identification
Common NameFluticasone
DescriptionHanburys and Flovent and Flonase by GlaxoSmithKline.; Fluticasone propionate is a potent glucocorticoid often prescribed as treatment for asthma and allergic rhinitis. It is marketed with the brand name Flixotide and Flixonase by Allen & Fluticasone is a potent glucocorticoid often prescribed as treatment for asthma and allergic rhinitis. Corticosteroids are the most effective anti-inflammatory therapy for allergic diseases, and these drugs inhibit T helper cell type 2 (TH2 T-cell) activation, believed to happens through increased suppression by immunoregulatory T cells CD4+CD25+ (PMID 15316506 ); Fluticasone propionate is a potent glucocorticoid often prescribed as treatment for asthma and allergic rhinitis. It is marketed with the brand name Flixotide and Flixonase by Allen & Hanburys and Flovent and Flonase by GlaxoSmithKline. [HMDB]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334120 (Fluticasone)


  Mrv2104 05252300482D          

 39 42  0  0  1  0            999 V2000
    3.8907   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4756    0.5836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2674   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8195    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1953    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6441    1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3320    2.0669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    3.6873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    0.5367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.5814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
 13  2  1  1  0  0  0
 22  3  1  1  0  0  0
 23  4  1  1  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
 22  7  1  0  0  0  0
 13  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 16 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 23 11  1  0  0  0  0
 12 26  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  6  0  0  0
 25 13  1  0  0  0  0
 14 29  2  0  0  0  0
 15 36  1  0  0  0  0
 16 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 37  1  6  0  0  0
 24 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 17  1  0  0  0  0
 18 38  1  6  0  0  0
 18 27  1  0  0  0  0
 19 39  1  1  0  0  0
 24 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 20 33  1  0  0  0  0
 25 21  1  1  0  0  0
 21 32  2  0  0  0  0
 21 34  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 24 28  1  6  0  0  0
 25 33  1  6  0  0  0
M  END
Download

3D MOL for NP0334120 (Fluticasone)

Download
3D SDF for NP0334120 (Fluticasone)

  Mrv2104 05252300482D          

 39 42  0  0  1  0            999 V2000
    3.8907   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.8884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    1.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    2.9114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4756    0.5836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2674   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8195    1.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1953    1.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6441    1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3320    2.0669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    3.6873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    0.5367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    1.5814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    2.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    2.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
 13  2  1  1  0  0  0
 22  3  1  1  0  0  0
 23  4  1  1  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
 22  7  1  0  0  0  0
 13  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 16 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 23 11  1  0  0  0  0
 12 26  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  6  0  0  0
 25 13  1  0  0  0  0
 14 29  2  0  0  0  0
 15 36  1  0  0  0  0
 16 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 37  1  6  0  0  0
 24 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22 17  1  0  0  0  0
 18 38  1  6  0  0  0
 18 27  1  0  0  0  0
 19 39  1  1  0  0  0
 24 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 20 33  1  0  0  0  0
 25 21  1  1  0  0  0
 21 32  2  0  0  0  0
 21 34  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 24 28  1  6  0  0  0
 25 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)CC2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@]([H])(O)C[C@@]2(C)[C@]1(OC(=O)CC)C(=O)SCF

> <INCHI_IDENTIFIER>
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16+,18+,19+,22-,23-,24-,25-/m1/s1

> <INCHI_KEY>
WMWTYOKRWGGJOA-NTVXAFPUSA-N

> <FORMULA>
C25H31F3O5S

> <MOLECULAR_WEIGHT>
500.57

> <EXACT_MASS>
500.184429761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.204198437341205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3bS,5S,9aR,9bS,10S,11aR)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate

> <JCHEM_LOGP>
3.718004615666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.80471291498652

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606186903754944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393545718097036

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
121.65029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3bS,5S,9aR,9bS,10S,11aR)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334120 (Fluticasone)
Download
PDB for NP0334120 (Fluticasone)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       7.263  -2.755   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.812   4.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.628   1.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.068   0.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.988  -1.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.660   1.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.144   1.632   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.089   4.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.191   4.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.834   5.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.404   0.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.960   2.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.364   3.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.183   3.351   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.873   3.444   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.357   3.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.675   4.257   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.682   5.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.888   1.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.099  -0.354   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.452   1.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.151   2.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.396   1.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.365   2.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.936   2.046   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0       9.953   3.858   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -1.205   6.883   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       0.253   1.002   0.000  0.00  0.00           F+0
HETATM   29  O   UNK     0      -5.699   3.622   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.485   0.317   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.726   0.910   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.825   0.510   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       7.444   2.952   0.000  0.00  0.00           S+0
HETATM   35  H   UNK     0       5.555   5.053   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.504   4.939   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.881   2.267   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.311   6.612   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.411  -0.359   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    1   20                                                       
CONECT    6    7   14                                                       
CONECT    7    6   22                                                       
CONECT    8   13   15                                                       
CONECT    9   14   17                                                       
CONECT   10   16   18                                                       
CONECT   11   19   23                                                       
CONECT   12   26   34                                                       
CONECT   13    2    8   35   25                                             
CONECT   14    6    9   29                                                  
CONECT   15    8   36   16   23                                             
CONECT   16   10   15   37   24                                             
CONECT   17    9   18   22                                                  
CONECT   18   10   17   38   27                                             
CONECT   19   11   39   24   30                                             
CONECT   20    5   31   33                                                  
CONECT   21   25   32   34                                                  
CONECT   22    3    7   17   24                                             
CONECT   23    4   11   15   25                                             
CONECT   24   16   19   22   28                                             
CONECT   25   13   21   23   33                                             
CONECT   26   12                                                            
CONECT   27   18                                                            
CONECT   28   24                                                            
CONECT   29   14                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   20   25                                                       
CONECT   34   12   21                                                       
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

Download
3D PDB for NP0334120 (Fluticasone)
Download
SMILES for NP0334120 (Fluticasone)
[H][C@@]1(C)CC2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@]([H])(O)C[C@@]2(C)[C@]1(OC(=O)CC)C(=O)SCF
Download
INCHI for NP0334120 (Fluticasone)
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16+,18+,19+,22-,23-,24-,25-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC25H31F3O5S
Average Mass500.5700 Da
Monoisotopic Mass500.18443 Da
IUPAC Name(1S,2R,3bS,5S,9aR,9bS,10S,11aR)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate
Traditional Name(1S,2R,3bS,5S,9aR,9bS,10S,11aR)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl propanoate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)CC2([H])[C@]3([H])C[C@]([H])(F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@]([H])(O)C[C@@]2(C)[C@]1(OC(=O)CC)C(=O)SCF
InChI Identifier
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16+,18+,19+,22-,23-,24-,25-/m1/s1
InChI KeyWMWTYOKRWGGJOA-NTVXAFPUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid esters  
Direct ParentSteroid esters  
Alternative Parents
Substituents
  • Steroid ester
    • 

  • Diterpenoid
    • 

  • Androgen-skeleton
    • 

  • Androstane-skeleton
    • 

  • 11-hydroxysteroid
    • 

  • 11-beta-hydroxysteroid
    • 

  • Oxosteroid
    • 

  • Hydroxysteroid
    • 

  • Halo-steroid
    • 

  • 6-halo-steroid
    • 

  • 9-halo-steroid
    • 

  • 3-oxosteroid
    • 

  • 3-oxo-delta-1,4-steroid
    • 

  • Delta-1,4-steroid
    • 

  • Fatty acyl thioester
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Cyclic alcohol
    • 

  • Acryloyl-group
    • 

  • Carbothioic s-ester
    • 

  • Cyclic ketone
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Halohydrin
    • 

  • Fluorohydrin
    • 

  • Carboxylic acid ester
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organofluoride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl fluoride
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.72ChemAxon
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.65 m³·mol⁻¹ChemAxon
Polarizability49.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluticasone  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dao Nguyen X, Robinson DS: Fluticasone propionate increases CD4CD25 T regulatory cell suppression of allergen-stimulated CD4CD25 T cells by an IL-10-dependent mechanism. J Allergy Clin Immunol. 2004 Aug;114(2):296-301. doi: 10.1016/j.jaci.2004.04.048. [PubMed:15316506  ] 
  2. Yin Y, Ruan G, Su Q, Li L, Hong Y: Effect of Small Doses of Azithromycin on Pulmonary Ventilation Function and Inflammatory Factors IL-6, IL-13 in Children with Bronchial Asthma. Ann Clin Lab Sci. 2024 Jul;54(4):452-456. [PubMed:39293830  ] 
  3. Hopp RJ, Huang A: A Cricopharyngeal Bar as an Underrecognized Finding in an Adolescent with Eosinophilic Esophagitis. Pediatr Allergy Immunol Pulmonol. 2024 Sep;37(3):81-83. doi:  10.1089/ped.2024.0019. [PubMed:39293033  ] 
  4. Paggiaro P, Garcia G, Roche N, Verma M, Plank M, Oosterholt S, Duong JK, Majumdar A, Della Pasqua O: Baseline Characteristics and Maintenance Therapy Choice on Symptom Control, Reliever Use, Exacerbation Risk in Moderate-Severe Asthma: A Clinical Modelling and Simulation Study. Adv Ther. 2024 Sep 6. doi: 10.1007/s12325-024-02962-2. [PubMed:39240503  ] 
  5. Bhat AM, Soler ZM, Schlosser RJ, Scangas GA, Workman AD, Rathi VK: Generic competition and prices for azelastine-fluticasone nasal spray. Int Forum Allergy Rhinol. 2024 Aug 30. doi: 10.1002/alr.23443. [PubMed:39212082  ]