NP-MRD: Showing NP-Card for 19-Oxoandrost-4-ene-3,17-dione (NP0087629)

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Record Information

Version

2.0

Created at

2022-05-11 16:55:15 UTC

Updated at

2022-05-11 16:55:15 UTC

NP-MRD ID

NP0087629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-Oxoandrost-4-ene-3,17-dione

Description

19-Oxoandrost-4-ene-3,17-dione belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 19-Oxoandrost-4-ene-3,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, 19-oxoandrost-4-ene-3,17-dione participates in a number of enzymatic reactions. In particular, 19-oxoandrost-4-ene-3,17-dione can be biosynthesized from 19-hydroxyandrost-4-ene-3,17-dione through the action of the enzyme cytochrome P450 19A1. In addition, 19-oxoandrost-4-ene-3,17-dione can be converted into estrone and formic acid; which is mediated by the enzyme cytochrome P450 19A1. In humans, 19-oxoandrost-4-ene-3,17-dione is involved in androstenedione metabolism.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1575   -5.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -6.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8762   -6.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331   -4.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
  2 21  2  0  0  0  0
  9 22  1  1  0  0  0
 23 10  1  6  0  0  0
 24 11  1  6  0  0  0
 25 19  2  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -2.9804   -1.4141    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.2400   -0.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5521   -0.6357   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.0319   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -0.0504   -0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5522    0.1404    0.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0859    0.8496    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    1.6063    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.6549    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.6795    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941   -0.3084    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -0.6742    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.8107   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.4525   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.4012   -0.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8315   -1.7293    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -2.7269    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    0.7657    0.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7960    1.3135    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    1.5665   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.5709   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    0.4519   -2.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -2.1382    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -1.0607    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -1.9727   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.1353   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.5605   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.1489   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -2.0289   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.9493   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.9130    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.1463    2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.5622    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    2.0264    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.4325    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    1.4435    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -1.9100   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.3257   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    0.5770   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -1.1745   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -1.7809    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    1.5670   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.3232    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.6883    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026    2.5664   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    1.4727    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21  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  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
  2 18  1  0
 15  5  1  0
  6 18  1  0
 15  9  1  0
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  6
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
M  END


  Mrv0541 02231220512D          

 25 28  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1575   -5.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -6.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8762   -6.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1331   -4.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
  2 21  2  0  0  0  0
  9 22  1  1  0  0  0
 23 10  1  6  0  0  0
 24 11  1  6  0  0  0
 25 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0087629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12CCC(=O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15?,16?,18-,19+/m0/s1

> <INCHI_KEY>
XRCFMDPVHKVRDJ-NHMXRCTMSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07758256777835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9620273500000005

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85532016597173

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.274307143892052

> <JCHEM_PKA_STRONGEST_BASIC>
-5.295052440358944

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
84.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      28.560 -11.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.560 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.894 -13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.228 -12.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.228 -11.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.894 -10.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.561 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.895 -12.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.895 -11.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.561 -10.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.229 -10.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.229  -8.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.895  -7.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.561  -8.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.693 -10.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.599  -9.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.693  -8.241   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      37.168  -6.782   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      31.228  -9.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.389  -7.191   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.231 -13.334   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      33.894  -9.692   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      32.561 -11.335   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      35.236 -11.532   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      30.115  -8.428   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9    5   14   23                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19    5   25                                                       
CONECT   20   12                                                            
CONECT   21    2                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   19                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
19-Oxoandrostenedione	HMDB

Chemical Formula

C₁₉H₂₄O₃

Average Mass

300.3921 Da

Monoisotopic Mass

300.17254 Da

IUPAC Name

(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

Traditional Name

(2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]C12CCC(=O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O

InChI Identifier

InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15?,16?,18-,19+/m0/s1

InChI Key

XRCFMDPVHKVRDJ-NHMXRCTMSA-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 androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
19-oxosteroid
3-oxosteroid
Oxosteroid
17-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Organic oxide
Organic oxygen compound
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	2.59	ALOGPS
logP	2.96	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.4 m³·mol⁻¹	ChemAxon
Polarizability	33.08 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

HMDB0006768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB024070

KNApSAcK ID

Not Available

Chemspider ID

17465008

KEGG Compound ID

C05297

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16399653

PDB ID

Not Available

ChEBI ID

1069535

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 19-Oxoandrost-4-ene-3,17-dione (NP0087629)

MOL for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

3D MOL for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

3D SDF for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

3D-SDF for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

PDB for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

3D PDB for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

SMILES for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

INCHI for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

Structure for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)

3D Structure for NP0087629 (19-Oxoandrost-4-ene-3,17-dione)