NP-MRD: Showing NP-Card for 11a-Hydroxyprogesterone (NP0001487)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-10-07 20:40:03 UTC

NP-MRD ID

NP0001487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11a-Hydroxyprogesterone

Description

Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen. Progesterone's reproductive function serves to convert the endometrium to its secretory stage to prepare the uterus for implantation. If pregnancy does not occur, progesterone levels will decrease leading to menstruation in the human. Normal menstrual bleeding is a progesterone withdrawal bleeding. During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine musculature. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labor. In addition, progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production. Progesterone has an effect upon vaginal epithelium and cervical mucus.

Structure

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


  Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   -0.3355   -0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3430    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0998   -0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3840   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5352   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
M  END

HMDB0000920
     RDKit          3D
11a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2397   -1.7294   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.2219   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.0066   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.0772   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.3305    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1531    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.1220    0.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    0.3153    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7830   -0.2867    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0752    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.1037    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.2408    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.2835   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.1037   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -0.8237   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.0781   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0084   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6398    1.3881   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.1751   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    0.5327   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887    0.1570   -2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.0080   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.4914   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    2.0150   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.1199    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -1.8286   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -2.7428    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.8408   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3976    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.2704    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.0207    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.7428    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2249    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.3932    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.2113    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.3615    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.9304    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.8124    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.3252    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.7807   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1236   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0210   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.2705   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.0913   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.7131   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.4972   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.2528   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.6149   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2497   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1042   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.3269   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4225   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.4523   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.4020    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  1
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  1
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1652305261923522D          

 27 30  0  0  1  0            999 V2000
   -0.3355   -0.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3803   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0477   -0.6413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3430    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0998   -0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3840   -1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5352   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  7 14  1  0  0  0  0
 10 12  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
  5 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0001487

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1

> <INCHI_KEY>
BFZHCUBIASXHPK-ODYOLWGQSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.020342473620424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.8398396036666673

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.545038962490786

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.87532633266298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2594841269974141

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.29779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000920
     RDKit          3D
11a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2397   -1.7294   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.2219   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.0066   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.0772   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.3305    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1531    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.1220    0.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    0.3153    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7830   -0.2867    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0752    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.1037    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.2408    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.2835   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.1037   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -0.8237   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.0781   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0084   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6398    1.3881   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.1751   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    0.5327   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887    0.1570   -2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.0080   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.4914   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    2.0150   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.1199    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -1.8286   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -2.7428    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.8408   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3976    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.2704    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.0207    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.7428    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2249    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.3932    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.2113    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.3615    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.9304    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.8124    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.3252    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.7807   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1236   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0210   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.2705   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.0913   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.7131   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.4972   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.2528   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.6149   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2497   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1042   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.3269   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4225   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.4523   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.4020    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  1
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  1
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.626  -0.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.710  -1.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.956  -1.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.640   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.053  -0.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.717  -2.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.956  -2.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.285  -0.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.970   0.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.703   1.914   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.956   1.879   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.060   1.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.732  -0.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.619  -3.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.285  -3.501   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.593  -1.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.403   1.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.053   2.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.739   1.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.593  -2.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.410   3.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.909  -3.480   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.725   4.183   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.095   4.190   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.633  -1.928   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.731   0.619   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.053  -1.914   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   25                                             
CONECT    2    1    5    6   26                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10   11                                                  
CONECT    5    2   12   13   27                                             
CONECT    6    2   14                                                       
CONECT    7    3   15   14                                                  
CONECT    8    3   16                                                       
CONECT    9    3                                                            
CONECT   10    4   12                                                       
CONECT   11    4                                                            
CONECT   12    5   17   18   10                                             
CONECT   13    5   19                                                       
CONECT   14    6    7                                                       
CONECT   15    7   20                                                       
CONECT   16    8   20                                                       
CONECT   17   12   21   19                                                  
CONECT   18   12                                                            
CONECT   19   13   17                                                       
CONECT   20   15   22   16                                                  
CONECT   21   17   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    5                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0000920
HETATM    1  C1  UNL     1       5.240  -1.729  -0.303  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.840  -1.222  -0.486  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.106  -2.007  -1.031  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.374   0.077  -0.065  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.479   0.330   1.422  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.095   0.153   1.995  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.244  -0.122   0.830  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.172   0.315   0.911  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.783  -0.287   2.153  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.267  -0.075   2.235  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.950  -0.104   0.947  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.272  -0.241   0.949  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.072  -0.284  -0.282  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.245   0.104  -0.337  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.399  -0.824  -1.490  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.930  -1.078  -1.242  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.306   0.008  -0.393  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.640   1.388  -0.915  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.845  -0.175  -0.354  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.136   0.533  -1.512  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.689   0.157  -2.734  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.320  -0.008  -1.571  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.984   0.491  -0.341  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.959   2.015  -0.262  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.810  -1.120   0.418  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.694  -1.829  -1.286  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.149  -2.743   0.143  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.051   0.841  -0.575  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.743   1.398   1.561  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.247  -0.270   1.918  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.776   1.021   2.607  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.075  -0.743   2.675  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.237  -1.225   0.635  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.357   1.393   0.964  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.299   0.211   3.020  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.504  -1.362   2.222  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.472   0.930   2.700  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.668  -0.812   2.973  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.796  -0.325   1.907  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.896  -1.781  -1.750  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.583  -0.124  -2.325  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.867  -2.021  -0.637  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.442  -1.270  -2.190  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.933   2.091  -0.409  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.655   1.713  -0.685  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.469   1.497  -1.993  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.595  -1.253  -0.457  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.098   1.615  -1.387  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.013   0.250  -3.450  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.149  -1.104  -1.482  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.740   0.327  -2.515  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.987   2.423  -0.026  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.730   2.452  -1.255  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.326   2.402   0.551  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   23   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   23   33
CONECT    8    9   19   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   17
CONECT   12   13   39
CONECT   13   14   14   15
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50   51
CONECT   23   24
CONECT   24   52   53   54
END

HMDB0000920
     RDKit          3D
11a-Hydroxyprogesterone
 54 57  0  0  0  0  0  0  0  0999 V2000
    5.2397   -1.7294   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -1.2219   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.0066   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.0772   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.3305    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.1531    1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -0.1220    0.8301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720    0.3153    0.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7830   -0.2867    2.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0752    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.1037    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.2408    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715   -0.2835   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450    0.1037   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3990   -0.8237   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -1.0781   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0084   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6398    1.3881   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -0.1751   -0.3537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1358    0.5327   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887    0.1570   -2.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.0080   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    0.4914   -0.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9589    2.0150   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -1.1199    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -1.8286   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -2.7428    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.8408   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.3976    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.2704    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    1.0207    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.7428    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.2249    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.3932    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.2113    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -1.3615    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.9304    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -0.8124    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -0.3252    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.7807   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.1236   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -2.0210   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.2705   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    2.0913   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548    1.7131   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    1.4972   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.2528   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.6149   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2497   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1042   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    0.3269   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.4225   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    2.4523   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.4020    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23  4  1  0
 23  7  1  0
 19  8  1  0
 17 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  6
  8 34  1  1
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  1
 21 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol

Synonyms

Value	Source
11-Hydroxyprogesterone	HMDB
11a-Hydroxy-pregn-4-ene-3,20-dione	HMDB
11a-Hydroxy-progesterone	HMDB
11a-Hydroxypregn-4-ene-3,20-dione	HMDB
4-Pregnene-11a-ol-3,20-dione	HMDB
Pregn-4-en-11a-ol-3,20-dione	HMDB
11Α-hydroxyprogesterone	HMDB
11a-Hydroxyprogesterone	Generator
11 beta-Hydroxy-4-pregnen-3,20-dione	MeSH
11-Hydroxyprogesterone, (11beta)-isomer	MeSH
11-Hydroxyprogesterone, (9beta,10alpha,11alpha)-isomer	MeSH
Duralutin	MeSH
11-Hydroxyprogesterone, (11alpha,17alpha)-(+-)-isomer	MeSH
11beta-Hydroxyprogesterone	MeSH
Hy-gestrone	MeSH
Hylutin	MeSH
Hyprogest	MeSH
Prodrox	MeSH
11-Hydroxyprogesterone, (11alpha)-(+-)-isomer	MeSH
11-Hydroxyprogesterone, (11alpha)-isomer	MeSH
Gesterol	MeSH
Pergestron	MeSH
Pro-depo	MeSH
11 alpha-Hydroxyprogesterone	MeSH
11ohp Compound	MeSH
Pregn-4-ene-11 beta-ol-3,20-dione	MeSH

Chemical Formula

C₂₁H₃₀O₃

Average Mass

330.4611 Da

Monoisotopic Mass

330.21949 Da

IUPAC Name

(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11S,15S,17R)-14-acetyl-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

312-90-3

SMILES

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

InChI Identifier

InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1

InChI Key

BFZHCUBIASXHPK-ODYOLWGQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	222 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.05 mg/mL	Not Available
LogP	2.36	Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	18.88	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.3 m³·mol⁻¹	ChemAxon
Polarizability	38.02 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

External Links

HMDB ID

HMDB0000920

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022318

KNApSAcK ID

Not Available

Chemspider ID

389106

KEGG Compound ID

C03747

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5873

PubChem Compound

440105

PDB ID

Not Available

ChEBI ID

16076

Good Scents ID

Not Available

References

General References

Blau N, Zachmann M, Kempken B, Staudenmann W, Mohr E, Curtius HC: Identification of new steroids in patients with 17 alpha-hydroxylase deficiency by capillary gas chromatography/mass spectrometry. Biomed Environ Mass Spectrom. 1987 Nov;14(11):633-7. [PubMed:2962669 ]
van der Willigen AH, Peereboom-Wynia JD, van Joost T, Stolz E: A preliminary study of the effect of 11a-hydroxyprogesterone on the hair growth in men suffering from androgenetic alopecia. Acta Derm Venereol. 1987;67(1):82-5. [PubMed:2436423 ]
Iudaev NA, Afinogenova SA: [Pathways of corticosteroid biosynthesis in human adrenals (Itsenko-Cushing disease)]. Biokhimiia. 1976 Sep;41(9):1619-27. [PubMed:974176 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Patient Version. 2002. [PubMed:34403226 ]
Lauro FV, Francisco DC, Otto OM, Elodia GC, Marcela RN, Eduardo PG, Maria LR, Fernanda RH, Marissa CS: Design and synthesis of four steroid-oxirane derivatives using some chemical tools. Steroids. 2016 Aug;112:20-35. doi: 10.1016/j.steroids.2016.04.012. Epub 2016 May 3. [PubMed:27154751 ]

Showing NP-Card for 11a-Hydroxyprogesterone (NP0001487)

MOL for NP0001487 (11a-Hydroxyprogesterone)

3D MOL for NP0001487 (11a-Hydroxyprogesterone)

3D SDF for NP0001487 (11a-Hydroxyprogesterone)

3D-SDF for NP0001487 (11a-Hydroxyprogesterone)

PDB for NP0001487 (11a-Hydroxyprogesterone)

3D PDB for NP0001487 (11a-Hydroxyprogesterone)

SMILES for NP0001487 (11a-Hydroxyprogesterone)

INCHI for NP0001487 (11a-Hydroxyprogesterone)

Structure for NP0001487 (11a-Hydroxyprogesterone)

3D Structure for NP0001487 (11a-Hydroxyprogesterone)