NP-MRD: Showing NP-Card for 19-Norandrosterone (NP0087002)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-11 16:37:02 UTC

Updated at

2022-05-11 16:37:02 UTC

NP-MRD ID

NP0087002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-Norandrosterone

Description

19-Norandrosterone, also known as 19-noretiocholanolone, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. 19-Norandrosterone is an extremely weak basic (essentially neutral) compound (based on its pKa). The consumption of edible parts of a non-castrated pig, containing 19-nortestosterone, has been shown to result in the excretion of 19-norandrosterone in the following hours, so athletes should prudently avoid meals composed of pig offal in the hours preceding doping tests. Consumption of androstendione products contaminated with traces of bolandione may also result in testing positive for nandrolone. It is on the list of substances prohibited by the World Anti-Doping Agency since it is a detectable metabolite of nandrolone, an anabolic-androgenic steroid (AAS). An experiment conducted on athletes showed that after a prolonged intense effort, the 19-norandrosterone concentration can be increased by a factor varying between 2 and 4, but another study failed to replicate the result. Traces of 19-norandrosterone may be naturally present in human urine. Concentration also increases in the urine of female athletes during menstruation. 19-Norandrosterone was first documented in 2006 (PMID: 16714373). Consumption of boar meat, liver, kidneys and heart also increased 19-norandrosterone output.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.1980    1.4179   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    0.0334   -0.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0871   -0.1001   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.3030   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -0.3028   -0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5097    0.0918   -0.6878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3598   -1.1748   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.8454   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.5879   -0.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4712    0.6242    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    1.2476    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.9215    0.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4308    0.2295    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.4031    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.0484    0.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9694   -0.6641    0.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8857   -0.6763    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -1.0440    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.8315   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007   -1.2642   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.8555    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504    2.0664   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    1.5004   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.5631   -2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -1.1294   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.0564   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    1.4090   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -1.4215   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.6455   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -1.6905    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.9067   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -1.5285   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -1.0868   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611    1.1746   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.5523    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.0804    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875    2.3618    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    1.8468    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -0.5320    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.0115    2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -0.0958    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -1.5150    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    1.1425    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.6947    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -1.4758    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    0.3183    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.1425    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -0.4518    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19  2  1  0
  2  1  1  1
  2  3  1  0
  3  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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 15  5  1  0
 15 16  1  0
 12  6  1  0
 16 44  1  6
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  6
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  6
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  1
M  END


  Mrv0541 02231219342D          

 24 27  0  0  1  0            999 V2000
   24.7862   -8.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3005  -12.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0349  -11.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3206  -10.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7493  -10.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5699  -11.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7493   -9.9418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5632  -12.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3206   -9.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0482  -12.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0349   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3074  -12.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5298  -11.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8053  -10.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7916  -12.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5298   -9.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0113  -10.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7493   -9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0234  -11.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0165  -12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6090  -11.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8920  -10.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8192  -11.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5826  -10.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(O)CC3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12?,13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
UOUIARGWRPHDBX-AWLYHSJUSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09558335786958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4672374166666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.961848391949154

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.309468849649495

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3512379990436725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.3338

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyestran-17-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      46.268 -16.625   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.028 -23.258   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      42.998 -20.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.665 -20.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.332 -20.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.264 -20.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.332 -18.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.251 -22.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.665 -18.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.023 -22.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.998 -17.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.640 -23.284   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.789 -20.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.837 -20.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.811 -23.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.789 -18.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.688 -19.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.332 -17.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.377 -20.823   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.364 -22.493   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      44.070 -21.476   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      42.732 -19.482   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      44.463 -21.323   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      40.288 -19.647   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   20                                                            
CONECT    3    4    5   10   21                                             
CONECT    4    3    6    9   22                                             
CONECT    5    3    7   13   23                                             
CONECT    6    4    8   14   24                                             
CONECT    7    5   11   16   18                                             
CONECT    8    6   12   15                                                  
CONECT    9    4   11                                                       
CONECT   10    3   12                                                       
CONECT   11    7    9                                                       
CONECT   12    8   10                                                       
CONECT   13    5   17                                                       
CONECT   14    6   19                                                       
CONECT   15    8   20                                                       
CONECT   16    1    7   17                                                  
CONECT   17   13   16                                                       
CONECT   18    7                                                            
CONECT   19   14   20                                                       
CONECT   20    2   15   19                                                  
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
(3a,5a)-3-Hydroxy-estran-17-one	HMDB
19-Noreoiandrosterone	HMDB
3-Hydroxyestran-17-one	HMDB
3a-Hydroxy-5a-estran-17-one	HMDB
5a-Estran-3a-ol-17-one	HMDB
19-Norandrosterone, (3alpha,5alpha)-isomer	HMDB
19-Norandrosterone, (3alpha,5beta)-isomer	HMDB
19-Norandrosterone, (3beta)-isomer	HMDB
19-Norandrosterone, (3beta,5alpha)-isomer	HMDB
19-Norandrosterone, (3beta,5alpha,8alpha,9beta,10alpha,13alpha,14beta)-isomer	HMDB
19-Norandrosterone, (3beta,5beta)-isomer	HMDB
19-Noretiocholanolone	HMDB
2,2,3,4,4,-D5-19-Nor-5alpha-androsterone	HMDB
19-Norandrosterone	MeSH

Chemical Formula

C₁₈H₂₈O₂

Average Mass

276.4137 Da

Monoisotopic Mass

276.20893 Da

IUPAC Name

(1R,2S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

Traditional Name

3-hydroxyestran-17-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(O)CC3CC[C@@]21[H]

InChI Identifier

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11?,12?,13-,14+,15+,16-,18-/m0/s1

InChI Key

UOUIARGWRPHDBX-AWLYHSJUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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 estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
Oxosteroid
17-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.34	ALOGPS
logP	3.47	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.31	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.33 m³·mol⁻¹	ChemAxon
Polarizability	33.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002697

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023046

KNApSAcK ID

Not Available

Chemspider ID

113705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

19-Norandrosterone

METLIN ID

Not Available

PubChem Compound

128251

PDB ID

Not Available

ChEBI ID

36412

Good Scents ID

Not Available

References

General References

Schrader Y, Thevis M, Schanzer W: Quantitative determination of metabolic products of 19-norandrostenediol in human plasma using gas chromatography/mass spectrometry. Drug Metab Dispos. 2006 Aug;34(8):1328-35. doi: 10.1124/dmd.106.010165. Epub 2006 May 19. [PubMed:16714373 ]

Showing NP-Card for 19-Norandrosterone (NP0087002)

MOL for NP0087002 (19-Norandrosterone)

3D MOL for NP0087002 (19-Norandrosterone)

3D SDF for NP0087002 (19-Norandrosterone)

3D-SDF for NP0087002 (19-Norandrosterone)

PDB for NP0087002 (19-Norandrosterone)

3D PDB for NP0087002 (19-Norandrosterone)

SMILES for NP0087002 (19-Norandrosterone)

INCHI for NP0087002 (19-Norandrosterone)

Structure for NP0087002 (19-Norandrosterone)

3D Structure for NP0087002 (19-Norandrosterone)