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Compound InformationSONAR Target prediction
Name:

STIGMASTA-4,22-DIEN-3-ONE

Unique Identifier:SPE00270067
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C29H46O
Molecular Weight:364.31 g/mol
X log p:7.593  (online calculus)
Lipinksi Failures1
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:5
Canonical Smiles:CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C
Source:ex plant constituent
Generic_name:Progesterone
Chemical_iupac_name:17-acetyl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopent
a[a]phenanthren-3-one
Drug_type:Approved Drug
Pharmgkb_id:PA451123
Kegg_compound_id:C00410
Drugbank_id:APRD00700
Melting_point:121 oC
H2o_solubility:8.81 mg/L
Logp:4.036
Cas_registry_number:57-83-0
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C57830&Index=0&Type=Mass&Large=on
Drug_category:Contraceptives; Progestins; ATC:G03AC06; ATC:G03DA02; ATC:G03DA03; ATC:G03DA04;
ATC:L02AB02
Indication:For progesterone supplementation or replacement as part of an Assisted Reproductive
Technology (ART) treatment for infertile women with progesterone deficiency and for
the treatment of secondary amenorrhea. Also used as a female contraceptive.
Pharmacology:Progesterone is a progestin or a synthetic form of the naturally occurring female
sex hormone, progesterone. In a woman-s normal menstrual cycle, an egg matures and
is released from the ovaries (ovulation). The ovary then produces progesterone,
preventing the release of further eggs and priming the lining of the womb for a
possible pregnancy. If pregnancy occurs, progesterone levels in the body remain
high, maintaining the womb lining. If pregnancy does not occur, progesterone levels
in the body fall, resulting in a menstrual period. Progesterone tricks the body
processes into thinking that ovulation has already occurred, by maintaining high
levels of the synthetic progesterone. This prevents the release of eggs from the
ovaries.
Mechanism_of_action:Binds to the progesterone and estrogen receptors. Target cells include the female
reproductive tract, the mammary gland, the hypothalamus, and the pituitary. Once
bound to the receptor, progestins like Progesterone will slow the frequency of
release of gonadotropin releasing hormone (GnRH) from the hypothalamus and blunt the
pre-ovulatory LH (luteinizing hormone) surge.
Organisms_affected:Humans and other mammals

Found: 114 nonactive as graph: single | with analogs [1] << Back 101 102 103 104 105 106 107 108 109 110  Next >> [114]
Species: 4932
Condition: BY4743
Replicates: 2
Raw OD Value: r im 0.9970±0
Normalized OD Score: sc h 0.9770±0
Z-Score: -0.7462±0
p-Value: 0.455562
Z-Factor: -5.20681
Fitness Defect: 0.7862
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:16|H6
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2012-05-28 YYYY-MM-DD
Plate CH Control (+):0.095±0.00936
Plate DMSO Control (-):0.994±0.03203
Plate Z-Factor:0.8619
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DBLink | Rows returned: 406[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [68]
92834 (8R,9S,10R,13S,14S)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-di
one
92847 (6S,8S,9S,10R,13R,14S,17S)-17-acetyl-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopen
ta[a]phenanthren-3-one
92874 (1S,5R)-4,7,7-trimethylbicyclo[3.1.1]hept-3-en-2-one
92940 (8S,9R,10S,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]p
henanthren-3-one
92979 (8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
95219 7-acetyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one

internal high similarity DBLink | Rows returned: 122 Next >> 
RJC 03876 0.9048
NRB 03820 0.9268
SPE01505219 0.9744
NRB 03818 1.0000
LOPAC 01120 1.0000
NRB 03821 1.0000

active | Cluster 2094 | Additional Members: 20 | Rows returned: 72 Next >> 
SPE00300034 0.375
SPE00307023 0.348484848484849
SPE00300029 0.285714285714286
SPE01500508 0
LAT002C06 0
LAT005F10 0

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