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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (2) Show 7 proteins XML

enzymes (5)transporters (2) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:48 UTC

HMDB ID

HMDB0014972

Secondary Accession Numbers

HMDB14972

Metabolite Identification

Common Name

Mifepristone

Description

A progestational and glucocorticoid hormone antagonist. Its inhibition of progesterone induces bleeding during the luteal phase and in early pregnancy by releasing endogenous prostaglandins from the endometrium or decidua. As a glucocorticoid receptor antagonist, the drug has been used to treat hypercortisolism in patients with nonpituitary cushing syndrome. [PubChem]

Structure

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

834
  Mrv1652305271900222D          

 34 38  0  0  1  0            999 V2000
    7.1785    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6514   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -1.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4321    0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 25  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 26  3  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0014972
     RDKit          3D
Mifepristone
 67 71  0  0  0  0  0  0  0  0999 V2000
   -4.7382    0.8616    3.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    1.3590    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.7792    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    2.3047   -0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9994    3.7092   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.9760   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.0211   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.4679   -1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0342   -0.2925   -1.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2539   -1.2719   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.5952   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.0694   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -4.3716   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.8398   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -5.7142   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -4.1978    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.6929    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -2.1880   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.8600   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.1142    0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3817    0.3327    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.9115   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    1.1221   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.7317    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.9287    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    2.0543    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -0.0132    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1481    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.0415    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    1.3945    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.7010   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1209    2.7431   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    0.4469    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    0.1166    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    1.7238    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    3.9871    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    1.3688   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    2.8350   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.2067   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.5260   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.1057   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.4048   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.8279   -3.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.4448   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.3241   -3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.5655   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -5.0162   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -4.6195    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -4.4861    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.5743    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -2.2769    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -0.3601    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.2493   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.5890   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    1.7053    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.9042    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    2.4587    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    0.0368   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -1.0592    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    0.2845    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.1551    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.4995    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    2.2173    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.5216    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    3.4724   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    3.3668   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.3806   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  1  6
 31  4  1  0
 31  8  1  0
 19  9  1  0
 29 21  1  0
 18 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  6
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  1
 22 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

834
  Mrv1652305271900222D          

 34 38  0  0  1  0            999 V2000
    7.1785    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6514   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -1.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4321    0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 25  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 26  3  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014972

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

> <INCHI_KEY>
VKHAHZOOUSRJNA-GCNJZUOMSA-N

> <FORMULA>
C29H35NO2

> <MOLECULAR_WEIGHT>
429.5937

> <EXACT_MASS>
429.266779369

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.691487546060486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.133287652333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.026453111194126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865694260449281

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896310300256856

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
132.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014972
     RDKit          3D
Mifepristone
 67 71  0  0  0  0  0  0  0  0999 V2000
   -4.7382    0.8616    3.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    1.3590    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.7792    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    2.3047   -0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9994    3.7092   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.9760   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.0211   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.4679   -1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0342   -0.2925   -1.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2539   -1.2719   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.5952   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.0694   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -4.3716   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.8398   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -5.7142   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -4.1978    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.6929    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -2.1880   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.8600   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.1142    0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3817    0.3327    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.9115   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    1.1221   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.7317    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.9287    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    2.0543    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -0.0132    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1481    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.0415    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    1.3945    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.7010   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1209    2.7431   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    0.4469    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    0.1166    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    1.7238    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    3.9871    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    1.3688   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    2.8350   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.2067   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.5260   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.1057   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.4048   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.8279   -3.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.4448   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.3241   -3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.5655   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -5.0162   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -4.6195    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -4.4861    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.5743    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -2.2769    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -0.3601    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.2493   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.5890   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    1.7053    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.9042    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    2.4587    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    0.0368   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -1.0592    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    0.2845    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.1551    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.4995    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    2.2173    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.5216    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    3.4724   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    3.3668   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.3806   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  1  6
 31  4  1  0
 31  8  1  0
 19  9  1  0
 29 21  1  0
 18 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  6
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  1
 22 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 834                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      13.400   2.010   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.110  -4.625   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       4.414   3.156   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      12.416   0.076   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.416  -1.464   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082  -2.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.873   0.545   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082   0.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.873  -1.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.772  -0.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.748   0.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748  -1.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.107  -3.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.416   1.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.347  -2.245   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.724  -4.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415   0.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.335  -3.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.121   1.448   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.920  -1.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.894  -4.696   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.460  -2.189   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081   0.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.415   2.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.447  -3.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.368   2.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747   0.846   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.081   3.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.747   2.386   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.616   3.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.414   4.696   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.080   2.386   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      12.546  -2.689   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      12.154  -2.842   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   25                                                            
CONECT    3   29   31   32                                                  
CONECT    4    5    7    8   14                                             
CONECT    5    4    6    9   33                                             
CONECT    6    5   12   13   34                                             
CONECT    7    1    4   10   19                                             
CONECT    8    4   11                                                       
CONECT    9    5   10                                                       
CONECT   10    7    9                                                       
CONECT   11    8   12   17                                                  
CONECT   12    6   11   15                                                  
CONECT   13    6   16                                                       
CONECT   14    4                                                            
CONECT   15   12   18   20                                                  
CONECT   16   13   18                                                       
CONECT   17   11   23   24                                                  
CONECT   18   15   16   21                                                  
CONECT   19    7   26                                                       
CONECT   20   15   22                                                       
CONECT   21   18   25                                                       
CONECT   22   20   25                                                       
CONECT   23   17   27                                                       
CONECT   24   17   28                                                       
CONECT   25    2   21   22                                                  
CONECT   26   19   30                                                       
CONECT   27   23   29                                                       
CONECT   28   24   29                                                       
CONECT   29    3   27   28                                                  
CONECT   30   26                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0014972
HETATM    1  C1  UNL     1      -4.738   0.862   3.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.131   1.359   2.085  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.652   1.779   1.064  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.102   2.305  -0.155  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.999   3.709  -0.134  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.968   1.976  -1.359  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.143   1.021  -2.237  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.215   0.468  -1.217  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.034  -0.292  -1.663  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.254  -1.272  -2.753  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.750  -2.595  -2.346  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.893  -3.069  -1.214  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.575  -4.372  -1.197  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.247  -4.840  -0.106  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.109  -5.714  -0.299  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.029  -4.198   1.222  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.161  -2.693   1.116  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.399  -2.188  -0.168  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.482  -0.860  -0.384  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.095   0.114   0.627  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.382   0.333   0.711  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.126   0.911  -0.294  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.494   1.122  -0.234  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.167   0.732   0.902  1.00  0.00           C  
HETATM   25  N1  UNL     1       5.568   0.929   0.988  1.00  0.00           N  
HETATM   26  C23 UNL     1       6.104   2.054   1.694  1.00  0.00           C  
HETATM   27  C24 UNL     1       6.453  -0.013   0.354  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.444   0.148   1.932  1.00  0.00           C  
HETATM   29  C26 UNL     1       2.101  -0.042   1.835  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.876   1.395   0.641  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.743   1.701  -0.513  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.121   2.743  -1.413  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.761   0.447   3.160  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.075   0.117   3.783  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.903   1.724   4.057  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.977   3.987   0.829  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.826   1.369  -0.991  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.265   2.835  -1.953  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.777   0.207  -2.633  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.689   1.526  -3.084  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.822  -0.106  -0.478  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.263   0.405  -2.036  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.944  -0.828  -3.500  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.288  -1.445  -3.307  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.674  -3.324  -3.164  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.833  -2.566  -2.050  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.936  -5.016  -1.994  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.677  -4.620   1.984  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.048  -4.486   1.525  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.266  -2.574   1.148  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.354  -2.277   1.998  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.367  -0.360   1.624  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.653   1.249  -1.210  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.040   1.589  -1.066  1.00  0.00           H  
HETATM   55  H23 UNL     1       7.067   1.705   2.179  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.301   2.904   0.997  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.433   2.459   2.480  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.249   0.037  -0.758  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.270  -1.059   0.688  1.00  0.00           H  
HETATM   60  H28 UNL     1       7.521   0.284   0.446  1.00  0.00           H  
HETATM   61  H29 UNL     1       4.014  -0.155   2.830  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.557  -0.499   2.656  1.00  0.00           H  
HETATM   63  H31 UNL     1      -0.125   2.217   0.737  1.00  0.00           H  
HETATM   64  H32 UNL     1      -1.508   1.522   1.569  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.841   3.472  -1.825  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.478   3.367  -0.716  1.00  0.00           H  
HETATM   67  H35 UNL     1      -0.450   2.381  -2.176  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    6   31
CONECT    5   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   31   41
CONECT    9   10   19   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   13   18
CONECT   13   14   47
CONECT   14   15   15   16
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   30   52
CONECT   21   22   22   29
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   28
CONECT   25   26   27
CONECT   26   55   56   57
CONECT   27   58   59   60
CONECT   28   29   29   61
CONECT   29   62
CONECT   30   31   63   64
CONECT   31   32
CONECT   32   65   66   67
END

HMDB0014972
     RDKit          3D
Mifepristone
 67 71  0  0  0  0  0  0  0  0999 V2000
   -4.7382    0.8616    3.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309    1.3590    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.7792    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    2.3047   -0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9994    3.7092   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    1.9760   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.0211   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.4679   -1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0342   -0.2925   -1.6628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2539   -1.2719   -2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -2.5952   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.0694   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -4.3716   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -4.8398   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -5.7142   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -4.1978    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.6929    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -2.1880   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.8600   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.1142    0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3817    0.3327    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.9115   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    1.1221   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.7317    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.9287    0.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    2.0543    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -0.0132    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.1481    1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -0.0415    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    1.3945    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.7010   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1209    2.7431   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    0.4469    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    0.1166    3.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    1.7238    4.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    3.9871    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256    1.3688   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    2.8350   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.2067   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.5260   -3.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -0.1057   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.4048   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -0.8279   -3.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.4448   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.3241   -3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.5655   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -5.0162   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -4.6195    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -4.4861    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.5743    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -2.2769    1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -0.3601    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.2493   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    1.5890   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    1.7053    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.9042    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    2.4587    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    0.0368   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -1.0592    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    0.2845    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.1551    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.4995    2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247    2.2173    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.5216    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    3.4724   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    3.3668   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.3806   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  4  3  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 31 32  1  6
 31  4  1  0
 31  8  1  0
 19  9  1  0
 29 21  1  0
 18 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  1
  9 42  1  6
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  1
 22 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-(4-DIMETHYLAMINO-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodec ahydro-cyclopenta[a]phenanthren-3-one	ChEBI
Corlux	ChEBI
Mifegyne	ChEBI
Mifeprex	ChEBI
Mifepristona	ChEBI
Mifepristonum	ChEBI
RU-486	ChEBI
RU486	ChEBI
Korlym	Kegg
Mifepriston	HMDB
Mifepristone exelgyn brand	HMDB
Mifepristone contragest brand	HMDB
Mifepristone danco brand	HMDB
Contragest brand OF mifepristone	HMDB
Danco brand OF mifepristone	HMDB
Exelgyn brand OF mifepristone	HMDB
Mifégyne	HMDB

Chemical Formula

C₂₉H₃₅NO₂

Average Molecular Weight

429.5937

Monoisotopic Molecular Weight

429.266779369

IUPAC Name

(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

Traditional Name

(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

CAS Registry Number

84371-65-3

SMILES

[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

InChI Identifier

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChI Key

VKHAHZOOUSRJNA-GCNJZUOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Ynone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Tertiary amine
Ketone
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:50692 )
Estrane and derivatives (C07652 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 196 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0034 g/L	Not Available
LogP	4.5	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	5.33	ALOGPS
logP	5.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.58 m³·mol⁻¹	ChemAxon
Polarizability	50.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	207.066	31661259
DarkChem	[M-H]-	202.98	31661259
DeepCCS	[M-2H]-	234.376	30932474
DeepCCS	[M+Na]+	209.529	30932474
AllCCS	[M+H]+	207.9	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	210.0	32859911
AllCCS	[M+Na]+	210.5	32859911
AllCCS	[M-H]-	212.8	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	214.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mifepristone	[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]	5062.5	Standard polar	33892256
Mifepristone	[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]	3868.0	Standard non polar	33892256
Mifepristone	[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]	4153.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mifepristone,1TMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	3947.7	Semi standard non polar	33892256
Mifepristone,1TMS,isomer #2	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	3895.7	Semi standard non polar	33892256
Mifepristone,2TMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	3915.0	Semi standard non polar	33892256
Mifepristone,2TMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	3875.7	Standard non polar	33892256
Mifepristone,2TMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	4158.9	Standard polar	33892256
Mifepristone,1TBDMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	4215.8	Semi standard non polar	33892256
Mifepristone,1TBDMS,isomer #2	CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	4159.6	Semi standard non polar	33892256
Mifepristone,2TBDMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	4412.0	Semi standard non polar	33892256
Mifepristone,2TBDMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	4360.8	Standard non polar	33892256
Mifepristone,2TBDMS,isomer #1	CC#C[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4=C3[C@@H](C3=CC=C(N(C)C)C=C3)C[C@@]21C	4306.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mifepristone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-0356900000-2d8af6b9cc4537ce26fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mifepristone GC-MS (1 TMS) - 70eV, Positive	splash10-0079-2055900000-6e525ae464b1871d9ebe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mifepristone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone , positive-QTOF	splash10-001i-0332900000-9cbfa7fe6866f246577a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone , positive-QTOF	splash10-008i-2952100000-aec78774f54c2156c662	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 45V, Positive-QTOF	splash10-008i-0931000000-ee8279dfb415bc0681f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 90V, Positive-QTOF	splash10-05qc-2920000000-0d03d8c581f1c4499042	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 60V, Positive-QTOF	splash10-001i-1930000000-99d6acb871669431c089	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 75V, Positive-QTOF	splash10-003r-1920000000-303a5d8b0036258c0881	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 15V, Positive-QTOF	splash10-001i-0000900000-7e417e2be2da168b3821	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 35V, Positive-QTOF	splash10-0089-0964600000-5ddcf4202f05b45619f4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 30V, Positive-QTOF	splash10-0089-0953300000-18649aead8226d5457ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 45V, Positive-QTOF	splash10-008i-0931000000-6b177a9fd1b11cda4eee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 90V, Positive-QTOF	splash10-05qc-2920000000-d4339450b67349c7406c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 30V, Positive-QTOF	splash10-0089-0953300000-3040f97a5bcf7379d742	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mifepristone 60V, Positive-QTOF	splash10-001i-1930000000-75e712433c777112ab39	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 10V, Positive-QTOF	splash10-001i-0003900000-482e952a320026611e1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 20V, Positive-QTOF	splash10-0il0-0019500000-0f2300ca0d9d68333f18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 40V, Positive-QTOF	splash10-006y-0239000000-3062d0e76d145ad51502	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 10V, Negative-QTOF	splash10-004i-0000900000-2424eebcdaf0cba228cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 20V, Negative-QTOF	splash10-004i-1003900000-0d5db361e6c6078d19c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 40V, Negative-QTOF	splash10-0ir9-1209300000-533594d69ffd57a0e51a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 10V, Positive-QTOF	splash10-001i-0000900000-8a86e41d44598870ec34	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 20V, Positive-QTOF	splash10-001i-0245900000-5a92d3450ccf91b2fea2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 40V, Positive-QTOF	splash10-000t-2419000000-7daab3ac34340f53f4f6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 10V, Negative-QTOF	splash10-004i-0000900000-a4eb2582acf4a0d738a0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 20V, Negative-QTOF	splash10-004i-0001900000-5e48687bc755905f2a3d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mifepristone 40V, Negative-QTOF	splash10-0gbc-0179400000-0a9aad20761af0cfe7fa	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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 DB00834	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00834	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

DB00834

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

49889

KEGG Compound ID

C07652

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mifepristone

METLIN ID

Not Available

PubChem Compound

55245

PDB ID

486

ChEBI ID

50692

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

Spitz IM, Bardin CW, Benton L, Robbins A: Early pregnancy termination with mifepristone and misoprostol in the United States. N Engl J Med. 1998 Apr 30;338(18):1241-7. [PubMed:9562577 ]
Heikinheimo O, Kekkonen R, Lahteenmaki P: The pharmacokinetics of mifepristone in humans reveal insights into differential mechanisms of antiprogestin action. Contraception. 2003 Dec;68(6):421-6. [PubMed:14698071 ]
Piaggio G, von Hertzen H, Heng Z, Bilian X, Cheng L: Meta-analyses of randomized trials comparing different doses of mifepristone in emergency contraception. Contraception. 2003 Dec;68(6):447-52. [PubMed:14698075 ]
Chabbert-Buffet N, Meduri G, Bouchard P, Spitz IM: Selective progesterone receptor modulators and progesterone antagonists: mechanisms of action and clinical applications. Hum Reprod Update. 2005 May-Jun;11(3):293-307. Epub 2005 Mar 24. [PubMed:15790602 ]
Fiala C, Gemzel-Danielsson K: Review of medical abortion using mifepristone in combination with a prostaglandin analogue. Contraception. 2006 Jul;74(1):66-86. Epub 2006 May 19. [PubMed:16781264 ]
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 ]
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 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

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

3. Cytochrome P450 3A5

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

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

4. Cytochrome P450 3A7

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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

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

5. Progesterone receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Isoform A is inactive in stimulating c-Src/MAPK signaling on hormone stimulation
Gene Name:: PGR
Uniprot ID:: P06401
Molecular weight:: 98980.0

References

Greb RR, Kiesel L, Selbmann AK, Wehrmann M, Hodgen GD, Goodman AL, Wallwiener D: Disparate actions of mifepristone (RU 486) on glands and stroma in the primate endometrium. Hum Reprod. 1999 Jan;14(1):198-206. [PubMed:10374120 ]
Sun M, Zhu G, Zhou L: [Effect of mifepristone on the expression of progesterone receptor messenger RNA and protein in uterine leiomyomata]. Zhonghua Fu Chan Ke Za Zhi. 1998 Apr;33(4):227-31. [PubMed:10682471 ]
Hazra BG, Basu S, Pore VS, Joshi PL, Pal D, Chakrabarti P: Synthesis of 11beta-(4-dimethylaminophenyl)-17beta-hydroxy-17alpha- (3-methyl-1-butynyl)-4, 9-estradien-3-one and 11beta-(4-acetophenyl)- 17beta-hydroxy-17alpha-(3-methyl-1-butynyl)-4, 9-estradien-3-one: two new analogs of mifepristone (RU-486). Steroids. 2000 Mar;65(3):157-62. [PubMed:10699595 ]
Gao Y, Cheng L, Liu Y: [Failure of mifepristone induced interruption of pregnancy: point mutation at genetic codon 722 in human progesterone receptor gene]. Zhonghua Fu Chan Ke Za Zhi. 1998 Sep;33(9):549-52. [PubMed:10806733 ]
Jiang J, Wu R, Wang Z: [Effects of mifepristone on expression of estrogen receptor and progesterone receptor in cultured human eutopic and ectopic endometria]. Zhonghua Fu Chan Ke Za Zhi. 2001 Apr;36(4):218-21. [PubMed:11783365 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Transporters

Enzyme Details

1. Multidrug resistance-associated protein 1

General function:: Involved in ATP binding
Specific function:: Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:: ABCC1
Uniprot ID:: P33527
Molecular weight:: 171589.5

References

Payen L, Delugin L, Courtois A, Trinquart Y, Guillouzo A, Fardel O: Reversal of MRP-mediated multidrug resistance in human lung cancer cells by the antiprogestatin drug RU486. Biochem Biophys Res Commun. 1999 May 19;258(3):513-8. [PubMed:10329417 ]

Enzyme Details

2. 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

Geick A, Eichelbaum M, Burk O: Nuclear receptor response elements mediate induction of intestinal MDR1 by rifampin. J Biol Chem. 2001 May 4;276(18):14581-7. Epub 2001 Jan 31. [PubMed:11297522 ]
Lecureur V, Fardel O, Guillouzo A: The antiprogestatin drug RU 486 potentiates doxorubicin cytotoxicity in multidrug resistant cells through inhibition of P-glycoprotein function. FEBS Lett. 1994 Nov 28;355(2):187-91. [PubMed:7982498 ]

Showing metabocard for Mifepristone (HMDB0014972)

MOL for HMDB0014972 (Mifepristone)

3D MOL for HMDB0014972 (Mifepristone)

3D SDF for HMDB0014972 (Mifepristone)

3D-SDF for HMDB0014972 (Mifepristone)

PDB for HMDB0014972 (Mifepristone)

3D PDB for HMDB0014972 (Mifepristone)

SMILES for HMDB0014972 (Mifepristone)

INCHI for HMDB0014972 (Mifepristone)

Structure for HMDB0014972 (Mifepristone)

3D Structure for HMDB0014972 (Mifepristone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References

References

References

Transporters

References

References