NP-MRD: Showing NP-Card for 16-Dehydroprogesterone (NP0000266)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-06-29 00:46:51 UTC

NP-MRD ID

NP0000266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-Dehydroprogesterone

Description

16-Dehydroprogesterone, also known as delta.16-Progesterone, belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Thus, 16-dehydroprogesterone is considered to be a steroid lipid molecule. 16-Dehydroprogesterone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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


  Mrv1652305261923522D          

 26 29  0  0  0  0            999 V2000
   -0.3804   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3341   -0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0915   -0.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3662    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3448   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.6435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.9955    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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
  1 24  1  6  0  0  0
  2 25  1  1  0  0  0
  5 26  1  6  0  0  0
M  END

HMDB0000995
     RDKit          3D
16-Dehydroprogesterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.7118    1.8178   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.4220   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624   -0.0618   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.4254   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6868   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2726   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.0379   -0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0508   -1.0664   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -2.2072   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -2.1560    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -0.8445   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.8396   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.3500   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    0.3177   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.6240   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.3322   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.4065   -0.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1556    1.1445    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.2827   -0.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1589    1.3886    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.2897   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.0579    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0488   -0.3749    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    1.8663    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    2.1271    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    2.5239   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -2.2081   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.9408   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.8377    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.6599   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.0556    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.0026   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -3.1433   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -2.1337    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.9901    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925   -1.7844   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.1686   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    2.2595    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.8763   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.3001   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.6177    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.0869    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    2.2136    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3126   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.5512    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3435   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    1.4749   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.0698    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.2323    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.1774    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.4353    1.7321 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  2  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  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  6
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  6
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END


  Mrv1652305261923522D          

 26 29  0  0  0  0            999 V2000
   -0.3804   -0.1956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3341   -0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0915   -0.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3662    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3448   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.6435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.9955    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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
  1 24  1  6  0  0  0
  2 25  1  1  0  0  0
  5 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0000266

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
VRRHHTISESGZFN-RKFFNLMFSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.4458

> <EXACT_MASS>
312.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76985950027387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.998992101333335

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.742459518430817

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.978722918838034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.564489189297514

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.58119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000995
     RDKit          3D
16-Dehydroprogesterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.7118    1.8178   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.4220   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624   -0.0618   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.4254   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6868   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2726   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.0379   -0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0508   -1.0664   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -2.2072   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -2.1560    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -0.8445   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.8396   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.3500   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    0.3177   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.6240   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.3322   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.4065   -0.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1556    1.1445    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.2827   -0.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1589    1.3886    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.2897   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.0579    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0488   -0.3749    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    1.8663    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    2.1271    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    2.5239   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -2.2081   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.9408   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.8377    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.6599   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.0556    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.0026   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -3.1433   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -2.1337    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.9901    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925   -1.7844   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.1686   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    2.2595    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.8763   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.3001   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.6177    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.0869    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    2.2136    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3126   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.5512    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3435   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    1.4749   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.0698    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.2323    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.1774    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.4353    1.7321 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  2  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  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  6
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  6
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  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      -0.710  -0.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.624  -1.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.037  -1.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.684   1.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.964  -0.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.644  -2.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.037  -2.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.358  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.124   0.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.617   1.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.971   1.201   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.646  -0.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.697  -3.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.358  -3.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.679  -1.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.318   1.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.931   3.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.652   1.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.679  -2.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.325   3.484   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.986  -3.424   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.011   4.241   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.632   4.234   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.717  -1.872   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.637   0.484   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.964  -1.858   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   24                                             
CONECT    2    1    5    6   25                                             
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   26                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   13                                                  
CONECT    8    3   15                                                       
CONECT    9    3                                                            
CONECT   10    4   11                                                       
CONECT   11    5   16   17   10                                             
CONECT   12    5   18                                                       
CONECT   13    6    7                                                       
CONECT   14    7   19                                                       
CONECT   15    8   19                                                       
CONECT   16   11   20   18                                                  
CONECT   17   11                                                            
CONECT   18   12   16                                                       
CONECT   19   14   21   15                                                  
CONECT   20   16   22   23                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0000995
HETATM    1  C1  UNL     1       4.712   1.818  -0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.663   0.422  -0.461  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.762  -0.062  -0.912  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.478  -0.425  -0.422  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.472  -1.687  -0.825  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.114  -2.273  -0.657  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.283  -1.038  -0.766  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.051  -1.066  -0.137  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.928  -2.207  -0.589  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.174  -2.156   0.306  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.831  -0.845  -0.026  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.142  -0.840  -0.204  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.911   0.350  -0.528  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.181   0.318  -0.630  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.196   1.624  -0.744  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.773   1.332  -1.163  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.088   0.406  -0.158  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.156   1.144   1.182  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.670   0.283  -0.540  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.159   1.389   0.014  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.638   1.290  -0.298  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.148  -0.058   0.050  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.049  -0.375   1.525  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.346   1.866   1.050  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.797   2.127   0.065  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.191   2.524  -0.677  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.320  -2.208  -1.214  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.846  -2.941  -1.502  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.983  -2.838   0.261  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.280  -0.660  -1.792  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.022  -1.056   0.964  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.243  -2.003  -1.629  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.382  -3.143  -0.467  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.779  -2.134   1.356  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.850  -2.990   0.126  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.693  -1.784  -0.102  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.676   2.169  -1.574  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.222   2.259   0.174  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.776   0.876  -2.160  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.212   2.300  -1.122  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.555   0.618   1.946  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.216   1.087   1.529  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.899   2.214   1.072  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.580   0.313  -1.651  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.045   1.551   1.093  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.194   2.344  -0.474  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.824   1.475  -1.368  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.117   2.070   0.343  1.00  0.00           H  
HETATM   49  H26 UNL     1       1.288   0.232   2.044  1.00  0.00           H  
HETATM   50  H27 UNL     1       3.054  -0.177   1.966  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.829  -1.435   1.732  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    4
CONECT    4    5    5   22
CONECT    5    6   27
CONECT    6    7   28   29
CONECT    7    8   22   30
CONECT    8    9   19   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   12   17
CONECT   12   13   36
CONECT   13   14   14   15
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   19
CONECT   18   41   42   43
CONECT   19   20   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23
CONECT   23   49   50   51
END

HMDB0000995
     RDKit          3D
16-Dehydroprogesterone
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.7118    1.8178   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.4220   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624   -0.0618   -0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -0.4254   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -1.6868   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2726   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.0379   -0.7659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0508   -1.0664   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9280   -2.2072   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -2.1560    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -0.8445   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.8396   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.3500   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1815    0.3177   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    1.6240   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.3322   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.4065   -0.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1556    1.1445    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.2827   -0.5401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1589    1.3886    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.2897   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.0579    0.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0488   -0.3749    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3462    1.8663    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    2.1271    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    2.5239   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -2.2081   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.9408   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.8377    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.6599   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.0556    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.0026   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -3.1433   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -2.1337    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.9901    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925   -1.7844   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    2.1686   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    2.2595    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.8763   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.3001   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.6177    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.0869    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    2.2136    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3126   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.5512    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    2.3435   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    1.4749   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.0698    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.2323    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.1774    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.4353    1.7321 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  2  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  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  6
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  6
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,20-Dioxopregna-4,16-diene	ChEBI
Delta(4,16)-Pregnadiene-3,20-dione	ChEBI
16,17-Didehydroprogesterone	Kegg
Δ(4,16)-pregnadiene-3,20-dione	Generator
4,16-Pregnadiene-3,20-dione	HMDB
D16-Progesterone	HMDB
D4,16-Pregnadiene-3,20-dione	HMDB
Delta.16-progesterone	HMDB
Delta4,16-Pregnadiene-3,20-dione	HMDB
Pregna-4,16-diene-3,20-dione	HMDB
delta(16)-Progesterone	HMDB
16-Dehydroprogesterone	ChEBI

Chemical Formula

C₂₁H₂₈O₂

Average Mass

312.4458 Da

Monoisotopic Mass

312.20893 Da

IUPAC Name

(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

Traditional Name

(1S,2R,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,13-dien-5-one

CAS Registry Number

1096-38-4

SMILES

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

InChI Identifier

InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1

InChI Key

VRRHHTISESGZFN-RKFFNLMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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

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	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, 252 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, 50 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	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, 101 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	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, 151 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	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, 201 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 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
Androgen-skeleton
Androstane-skeleton
3-oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

enone (CHEBI:18204 )
3-oxo Delta(4)-steroid (CHEBI:18204 )
20-oxo steroid (CHEBI:18204 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030163 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	185 - 187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0097 g/L	ALOGPS
logP	3.8	ALOGPS
logP	4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.98	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.58 m³·mol⁻¹	ChemAxon
Polarizability	36.77 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

HMDB0000995

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022357

KNApSAcK ID

Not Available

Chemspider ID

92118

KEGG Compound ID

C03207

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5926

PubChem Compound

101964

PDB ID

Not Available

ChEBI ID

18204

Good Scents ID

Not Available

References

General References

Schindler AE, Wuchter J: Studies on steroids in urine of the male newborn. Biol Neonate. 1975;27(3-4):192-207. [PubMed:126703 ]
Scherbakov AM, Zavarzin IV, Vorontsova SK, Hajra A, Andreeva OE, Yadykov AV, Levina IS, Volkova YA, Shirinian VZ: Synthesis and evaluation of the antiproliferative activity of benzylidenes of 16-dehydroprogesterone series. Steroids. 2018 Oct;138:91-101. doi: 10.1016/j.steroids.2018.06.013. Epub 2018 Jul 8. [PubMed:29997047 ]
Lopes SMM, Sousa EP, Barreira L, Marques C, Rodrigues MJ, Pinho E Melo TMVD: Synthesis and anti-cancer activity of chiral tetrahydropyrazolo[1,5-a]pyridine-fused steroids. Steroids. 2017 Jun;122:16-23. doi: 10.1016/j.steroids.2017.03.006. Epub 2017 Mar 22. [PubMed:28342744 ]
Marcos J, Pol M, Fabregat A, Ventura R, Renau N, Hanzu FA, Casals G, Marfa S, Barcelo B, Barcelo A, Robles J, Segura J, Pozo OJ: Urinary cysteinyl progestogens: Occurrence and origin. J Steroid Biochem Mol Biol. 2015 Aug;152:53-61. doi: 10.1016/j.jsbmb.2015.04.015. Epub 2015 Apr 23. [PubMed:25913395 ]
Samudio I, Konopleva M, Safe S, McQueen T, Andreeff M: Guggulsterones induce apoptosis and differentiation in acute myeloid leukemia: identification of isomer-specific antileukemic activities of the pregnadienedione structure. Mol Cancer Ther. 2005 Dec;4(12):1982-92. doi: 10.1158/1535-7163.MCT-05-0247. [PubMed:16373713 ]

Showing NP-Card for 16-Dehydroprogesterone (NP0000266)

MOL for NP0000266 (16-Dehydroprogesterone)

3D MOL for NP0000266 (16-Dehydroprogesterone)

3D SDF for NP0000266 (16-Dehydroprogesterone)

3D-SDF for NP0000266 (16-Dehydroprogesterone)

PDB for NP0000266 (16-Dehydroprogesterone)

3D PDB for NP0000266 (16-Dehydroprogesterone)

SMILES for NP0000266 (16-Dehydroprogesterone)

INCHI for NP0000266 (16-Dehydroprogesterone)

Structure for NP0000266 (16-Dehydroprogesterone)

3D Structure for NP0000266 (16-Dehydroprogesterone)