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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014773

Secondary Accession Numbers

HMDB14773

Metabolite Identification

Common Name

Prednisone

Description

Prednisone is only found in individuals that have used or taken this drug. It is a synthetic anti-inflammatory glucocorticoid derived from cortisone. It is biologically inert and converted to prednisolone in the liver. [PubChem]Prednisone is a glucocorticoid receptor agonist. It is first metabolized in the liver to its active form, prednisolone. Prednisolone crosses cell membranes and binds with high affinity to specific cytoplasmic receptors. The result includes inhibition of leukocyte infiltration at the site of inflammation, interference in the function of mediators of inflammatory response, suppression of humoral immune responses, and reduction in edema or scar tissue. The antiinflammatory actions of corticosteroids are thought to involve phospholipase A2 inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

635
  Mrv0541 02231214502D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0014773
     RDKit          3D
Prednisone
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.7598    1.3740   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.1195   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8399   -0.5016   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.1117   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    0.3744   -2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.2922   -0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4842    0.2253    0.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1466    0.1894    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.1231    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.5472    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.1960    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.3741    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -0.7323    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -0.5339   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.1591   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.4228   -0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4749    1.8863   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.6230    0.8549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6675   -0.6476    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.4309    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.8705   -0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8586   -1.9224   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.0259   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.8987    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -0.2729   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -1.3556   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.8608   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.6317   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    1.8624    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.0358   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -1.5892   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.3747   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.2696    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.6088    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.8163    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.2113    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    2.0874    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    0.3119    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -0.9595   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.3315   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.9650   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    2.5468   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.2606   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.6688    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.3083    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -1.2345    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -2.4859    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -1.2798    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -2.7037   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.3205   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.6344   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.0945   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  1
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

635
  Mrv0541 02231214502D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014773

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
XOFYZVNMUHMLCC-ZPOLXVRWSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16717892160918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,17-dione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6585041779999985

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90447589851783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57619881791117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.32998911888836

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.56809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014773
     RDKit          3D
Prednisone
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.7598    1.3740   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.1195   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8399   -0.5016   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.1117   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    0.3744   -2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.2922   -0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4842    0.2253    0.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1466    0.1894    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.1231    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.5472    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.1960    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.3741    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -0.7323    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -0.5339   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.1591   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.4228   -0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4749    1.8863   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.6230    0.8549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6675   -0.6476    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.4309    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.8705   -0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8586   -1.9224   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.0259   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.8987    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -0.2729   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -1.3556   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.8608   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.6317   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    1.8624    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.0358   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -1.5892   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.3747   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.2696    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.6088    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.8163    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.2113    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    2.0874    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    0.3119    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -0.9595   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.3315   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.9650   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    2.5468   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.2606   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.6688    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.3083    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -1.2345    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -2.4859    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -1.2798    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -2.7037   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.3205   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.6344   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.0945   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  1
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 635                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.369   2.868   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.384   1.704   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.932   3.838   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.743   2.580   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.080  -3.767   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.385   0.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.385  -0.606   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.052  -1.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.718  -0.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.842   1.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.842  -1.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.052   1.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.741   0.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.317  -1.387   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.076  -2.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.718   0.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.385   2.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.693  -3.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.304  -2.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.090   2.306   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.328   0.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.889  -0.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.864  -3.838   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.496   1.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.429  -1.331   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.417  -3.002   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      11.516  -1.832   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      11.123  -1.984   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.785   0.010   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   16                                                            
CONECT    3   20                                                            
CONECT    4   24                                                            
CONECT    5   26                                                            
CONECT    6    7   10   12   17                                             
CONECT    7    6    8   11   27                                             
CONECT    8    7    9   15   28                                             
CONECT    9    8   14   16   29                                             
CONECT   10    1    6   13   20                                             
CONECT   11    7   13                                                       
CONECT   12    6   16                                                       
CONECT   13   10   11                                                       
CONECT   14    9   19   21   22                                             
CONECT   15    8   18                                                       
CONECT   16    2    9   12                                                  
CONECT   17    6                                                            
CONECT   18   15   19                                                       
CONECT   19   14   18   23                                                  
CONECT   20    3   10   24                                                  
CONECT   21   14                                                            
CONECT   22   14   25                                                       
CONECT   23   19   26                                                       
CONECT   24    4   20                                                       
CONECT   25   22   26                                                       
CONECT   26    5   23   25                                                  
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0014773
HETATM    1  C1  UNL     1       1.760   1.374  -0.315  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.596  -0.119  -0.282  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.840  -0.502  -1.544  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.588  -0.112  -1.435  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.120   0.374  -2.413  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.370  -0.292  -0.198  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.484   0.225   0.955  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.147   0.189   2.282  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.370   1.123   2.225  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.247   0.547   1.130  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.459   0.196   1.440  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.360  -0.374   0.447  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.540  -0.732   0.676  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.842  -0.534  -0.902  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.604  -0.159  -1.173  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.688   0.423  -0.213  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.475   1.886  -0.696  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.741  -0.623   0.855  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.668  -0.648   1.998  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.828  -1.431   1.350  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.870  -0.871  -0.083  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.859  -1.922  -1.019  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.084  -0.026  -0.251  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.233   0.899   0.529  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.094  -0.273  -1.318  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.769  -1.356  -2.108  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.890   1.861  -0.841  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.634   1.632  -0.965  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.891   1.862   0.644  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.267   0.036  -2.413  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.957  -1.589  -1.749  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.483  -1.375  -0.014  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.195   1.270   0.751  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.472   0.609   3.026  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.470  -0.816   2.612  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.894   1.211   3.161  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.005   2.087   1.844  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.860   0.312   2.462  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.456  -0.959  -1.704  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.308  -0.331  -2.235  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.703   1.965  -1.778  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.218   2.547  -0.192  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.488   2.261  -0.440  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.470  -1.669   0.598  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.090   0.308   2.305  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.326  -1.234   2.875  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.493  -2.486   1.284  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.766  -1.280   1.879  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.333  -2.704  -0.684  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.116  -0.320  -0.932  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.060   0.634  -1.989  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.214  -1.095  -2.883  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   18   21
CONECT    3    4   30   31
CONECT    4    5    5    6
CONECT    6    7   16   32
CONECT    7    8   18   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   16
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   23
CONECT   22   49
CONECT   23   24   24   25
CONECT   25   26   50   51
CONECT   26   52
END

HMDB0014773
     RDKit          3D
Prednisone
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.7598    1.3740   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.1195   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8399   -0.5016   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.1117   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    0.3744   -2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.2922   -0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4842    0.2253    0.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1466    0.1894    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697    1.1231    2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.5472    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.1960    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -0.3741    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -0.7323    0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -0.5339   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.1591   -1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.4228   -0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4749    1.8863   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.6230    0.8549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6675   -0.6476    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.4309    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.8705   -0.0826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8586   -1.9224   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.0259   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.8987    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -0.2729   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7689   -1.3556   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.8608   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.6317   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    1.8624    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.0358   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -1.5892   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.3747   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.2696    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    0.6088    3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.8163    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.2113    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    2.0874    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    0.3119    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -0.9595   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.3315   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    1.9650   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    2.5468   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.2606   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.6688    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.3083    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -1.2345    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -2.4859    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -1.2798    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -2.7037   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.3205   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    0.6344   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.0945   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  1
  7 33  1  6
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dehydrocortisone	ChEBI
1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione	ChEBI
17,21-Dihydroxypregna-1,4-diene-3,11,20-trione	ChEBI
Dehydrocortisone	ChEBI
Prednison	ChEBI
Prednisona	ChEBI
Prednisonum	ChEBI
1,4-Pregnadiene-17a,21-diol-3,11,20-trione	Generator
1,4-Pregnadiene-17α,21-diol-3,11,20-trione	Generator
Aventis brand OF prednisone	HMDB
Diba brand OF prednisone	HMDB
Fawns and mcallan brand OF prednisone	HMDB
Halsey drug brand OF prednisone	HMDB
Kortancyl	HMDB
Lichtenstein brand OF prednisone	HMDB
Merck brand OF prednisone	HMDB
Orasone	HMDB
Prednison galen	HMDB
Pronisone	HMDB
Sterapred	HMDB
Winpred	HMDB
Mibe brand OF prednisone	HMDB
Dacortin	HMDB
Decortisyl	HMDB
Deltasone	HMDB
Encorton	HMDB
Hoechst brand OF prednisone	HMDB
Panafcort	HMDB
Panasol	HMDB
Prednison acsis	HMDB
Schering-plough brand OF prednisone	HMDB
Solvay brand OF prednisone	HMDB
Apo-prednisone	HMDB
Cortan	HMDB
Cutason	HMDB
Decortin	HMDB
Enkortolon	HMDB
GALENpharma brand OF prednisone	HMDB
ICN brand OF prednisone	HMDB
Merz brand OF prednisone	HMDB
Meticorten	HMDB
Predniment	HMDB
Seatrace brand OF prednisone	HMDB
Sone	HMDB
Trommsdorff brand OF prednisone	HMDB
Ultracorten	HMDB
Apotex brand OF prednisone	HMDB
Cortancyl	HMDB
Encortone	HMDB
Ferring brand OF prednisone	HMDB
Hexal brand OF prednisone	HMDB
Liquid pred	HMDB
Pharmacia brand OF prednisone	HMDB
Predni tablinen	HMDB
Prednidib	HMDB
Prednison hexal	HMDB
Rectodelt	HMDB
Acis brand OF prednisone	HMDB
delta-Cortisone	HMDB
Acsis, prednison	HMDB

Chemical Formula

C₂₁H₂₆O₅

Average Molecular Weight

358.4281

Monoisotopic Molecular Weight

358.178023942

IUPAC Name

(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,17-dione

Traditional Name

prednisone

CAS Registry Number

53-03-2

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChI Key

XOFYZVNMUHMLCC-ZPOLXVRWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
11-oxosteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

17alpha-hydroxy steroid (CHEBI:8382 )
glucocorticoid (CHEBI:8382 )
20-oxo steroid (CHEBI:8382 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:8382 )
11-oxo steroid (CHEBI:8382 )
21-hydroxy steroid (CHEBI:8382 )
Pregnane and derivatives [Fig] (C07370 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030180 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014773)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Prednisone Pathway (HMDB: HMDB0014773)
Prednisone Action Pathway (PathBank: SMP0000440)

Metabolic pathway

Prednisone Metabolism Pathway (PathBank: SMP0000631)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	233 - 235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.11 g/L	Not Available
LogP	0.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.57 m³·mol⁻¹	ChemAxon
Polarizability	38.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.837	31661259
DarkChem	[M-H]-	182.217	31661259
DeepCCS	[M-2H]-	216.475	30932474
DeepCCS	[M+Na]+	191.56	30932474
AllCCS	[M+H]+	186.3	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	191.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prednisone	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3502.4	Standard polar	33892256
Prednisone	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	2737.9	Standard non polar	33892256
Prednisone	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3335.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prednisone,1TMS,isomer #1	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3402.5	Semi standard non polar	33892256
Prednisone,1TMS,isomer #2	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3404.0	Semi standard non polar	33892256
Prednisone,1TMS,isomer #3	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3236.6	Semi standard non polar	33892256
Prednisone,1TMS,isomer #4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3334.8	Semi standard non polar	33892256
Prednisone,1TMS,isomer #5	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3305.2	Semi standard non polar	33892256
Prednisone,2TMS,isomer #1	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3440.7	Semi standard non polar	33892256
Prednisone,2TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3191.0	Semi standard non polar	33892256
Prednisone,2TMS,isomer #3	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3272.5	Semi standard non polar	33892256
Prednisone,2TMS,isomer #4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3304.1	Semi standard non polar	33892256
Prednisone,2TMS,isomer #5	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3206.8	Semi standard non polar	33892256
Prednisone,2TMS,isomer #6	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3271.2	Semi standard non polar	33892256
Prednisone,2TMS,isomer #7	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3332.0	Semi standard non polar	33892256
Prednisone,2TMS,isomer #8	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3121.5	Semi standard non polar	33892256
Prednisone,2TMS,isomer #9	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3167.9	Semi standard non polar	33892256
Prednisone,3TMS,isomer #1	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3205.9	Semi standard non polar	33892256
Prednisone,3TMS,isomer #1	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3204.7	Standard non polar	33892256
Prednisone,3TMS,isomer #1	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3623.4	Standard polar	33892256
Prednisone,3TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3266.1	Semi standard non polar	33892256
Prednisone,3TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3119.0	Standard non polar	33892256
Prednisone,3TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3647.4	Standard polar	33892256
Prednisone,3TMS,isomer #3	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3313.1	Semi standard non polar	33892256
Prednisone,3TMS,isomer #3	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3078.8	Standard non polar	33892256
Prednisone,3TMS,isomer #3	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3579.3	Standard polar	33892256
Prednisone,3TMS,isomer #4	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3110.6	Semi standard non polar	33892256
Prednisone,3TMS,isomer #4	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3107.0	Standard non polar	33892256
Prednisone,3TMS,isomer #4	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3659.0	Standard polar	33892256
Prednisone,3TMS,isomer #5	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3136.8	Semi standard non polar	33892256
Prednisone,3TMS,isomer #5	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3023.0	Standard non polar	33892256
Prednisone,3TMS,isomer #5	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3687.6	Standard polar	33892256
Prednisone,3TMS,isomer #6	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3103.6	Semi standard non polar	33892256
Prednisone,3TMS,isomer #6	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3147.8	Standard non polar	33892256
Prednisone,3TMS,isomer #6	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3686.3	Standard polar	33892256
Prednisone,3TMS,isomer #7	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3125.8	Semi standard non polar	33892256
Prednisone,3TMS,isomer #7	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3045.5	Standard non polar	33892256
Prednisone,3TMS,isomer #7	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3744.5	Standard polar	33892256
Prednisone,4TMS,isomer #1	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3118.8	Semi standard non polar	33892256
Prednisone,4TMS,isomer #1	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3176.8	Standard non polar	33892256
Prednisone,4TMS,isomer #1	C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3576.9	Standard polar	33892256
Prednisone,4TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3136.7	Semi standard non polar	33892256
Prednisone,4TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3099.7	Standard non polar	33892256
Prednisone,4TMS,isomer #2	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3598.0	Standard polar	33892256
Prednisone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3645.5	Semi standard non polar	33892256
Prednisone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3683.0	Semi standard non polar	33892256
Prednisone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@](O)(C(=O)CO)[C@@]2(C)C1	3464.9	Semi standard non polar	33892256
Prednisone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3595.2	Semi standard non polar	33892256
Prednisone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	3529.1	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3942.0	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]2(C)C1	3641.5	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3847.5	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	3736.8	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3672.1	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3825.6	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3747.2	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3577.6	Semi standard non polar	33892256
Prednisone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	3613.6	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3883.1	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3819.4	Standard non polar	33892256
Prednisone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3853.3	Standard polar	33892256
Prednisone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	4073.4	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3710.5	Standard non polar	33892256
Prednisone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	3815.9	Standard polar	33892256
Prednisone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3960.6	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3682.4	Standard non polar	33892256
Prednisone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3849.8	Standard polar	33892256
Prednisone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3787.6	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3704.6	Standard non polar	33892256
Prednisone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3893.4	Standard polar	33892256
Prednisone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	3821.2	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	3564.7	Standard non polar	33892256
Prednisone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12	3900.8	Standard polar	33892256
Prednisone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3764.1	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3747.8	Standard non polar	33892256
Prednisone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3951.7	Standard polar	33892256
Prednisone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3795.3	Semi standard non polar	33892256
Prednisone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3596.9	Standard non polar	33892256
Prednisone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3995.9	Standard polar	33892256
Prednisone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3954.8	Semi standard non polar	33892256
Prednisone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3929.0	Standard non polar	33892256
Prednisone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3825.4	Standard polar	33892256
Prednisone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3993.1	Semi standard non polar	33892256
Prednisone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3790.3	Standard non polar	33892256
Prednisone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3831.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4976000000-e89b93e4bd7a96264eff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone GC-MS (2 TMS) - 70eV, Positive	splash10-0079-5612900000-e8fe74535be00b772cad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednisone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fs-2951000000-1a9b3a7e18f6088d28db	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-qTof , Positive-QTOF	splash10-05tg-0695000000-35841a4b47ea1535be95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-qTof , Positive-QTOF	splash10-0a4m-0597000000-c12dc88504062b28c4be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-qTof , Positive-QTOF	splash10-0002-2960000000-10bdddfba8bd2889acde	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QFT , negative-QTOF	splash10-00di-0900000000-1ea12664a8edc235b05c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QFT , negative-QTOF	splash10-00di-1900000000-06d289c40615662ab14e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QFT , negative-QTOF	splash10-00di-0900000000-f76738c3bedb48d0c7a3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0019000000-d5b5ef89fce8ee6966ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QTOF , positive-QTOF	splash10-00r5-0493000000-ae479d92cc77796a5177	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QTOF , positive-QTOF	splash10-00ds-0690000000-f3df1438f8c0623811c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QTOF , positive-QTOF	splash10-00dj-0970000000-b61d7f78a4036739cb07	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QTOF , positive-QTOF	splash10-05fs-0940000000-a9c08e5a06f9684fb000	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QFT , positive-QTOF	splash10-0a4l-0149000000-088a79de5c16e3384162	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone LC-ESI-QFT , positive-QTOF	splash10-006w-2930000000-f901c87bc4fd3221d37e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone , positive-QTOF	splash10-05tg-0695000000-35841a4b47ea1535be95	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone , positive-QTOF	splash10-0a4m-0597000000-c12dc88504062b28c4be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone , positive-QTOF	splash10-0002-2960000000-10bdddfba8bd2889acde	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone 40V, Positive-QTOF	splash10-00dj-0970000000-b61d7f78a4036739cb07	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone 15V, Positive-QTOF	splash10-0a4l-0149000000-e36403a2dae0a4f97002	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prednisone 50V, Positive-QTOF	splash10-05fs-0940000000-7721562715b13df56087	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednisone 10V, Positive-QTOF	splash10-0a4l-0019000000-be6ec5707cb4a10cdd52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednisone 20V, Positive-QTOF	splash10-0596-0269000000-63f648937479bcaf1b1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednisone 40V, Positive-QTOF	splash10-00lr-3491000000-bbe8b03c42791ca28e7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednisone 10V, Negative-QTOF	splash10-0a4i-0019000000-70601e80fb30c3ac38c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednisone 20V, Negative-QTOF	splash10-052b-3089000000-4a4f905a7eb26d17adcc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednisone 40V, Negative-QTOF	splash10-0a4i-6092000000-d6e3f920b0cd1bc32f08	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Prednisone Action Pathway		Not Available
Prednisone Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00635	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00635	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00635

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5656

KEGG Compound ID

C07370

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prednisone

METLIN ID

Not Available

PubChem Compound

5865

PDB ID

Not Available

ChEBI ID

8382

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). FDA label . .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Nagy H, Goda K, Fenyvesi F, Bacso Z, Szilasi M, Kappelmayer J, Lustyik G, Cianfriglia M, Szabo G Jr: Distinct groups of multidrug resistance modulating agents are distinguished by competition of P-glycoprotein-specific antibodies. Biochem Biophys Res Commun. 2004 Mar 19;315(4):942-9. [PubMed:14985103 ]
Yates CR, Chang C, Kearbey JD, Yasuda K, Schuetz EG, Miller DD, Dalton JT, Swaan PW: Structural determinants of P-glycoprotein-mediated transport of glucocorticoids. Pharm Res. 2003 Nov;20(11):1794-803. [PubMed:14661924 ]

Enzyme Details

2. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

References

Bossuyt X, Muller M, Hagenbuch B, Meier PJ: Polyspecific drug and steroid clearance by an organic anion transporter of mammalian liver. J Pharmacol Exp Ther. 1996 Mar;276(3):891-6. [PubMed:8786566 ]

Showing metabocard for Prednisone (HMDB0014773)

MOL for HMDB0014773 (Prednisone)

3D MOL for HMDB0014773 (Prednisone)

3D SDF for HMDB0014773 (Prednisone)

3D-SDF for HMDB0014773 (Prednisone)

PDB for HMDB0014773 (Prednisone)

3D PDB for HMDB0014773 (Prednisone)

SMILES for HMDB0014773 (Prednisone)

INCHI for HMDB0014773 (Prednisone)

Structure for HMDB0014773 (Prednisone)

3D Structure for HMDB0014773 (Prednisone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

Transporters

References

References