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Compound InformationSONAR Target prediction
Name:

ETHISTERONE

Unique Identifier:SPE01503221
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:284.224 g/mol
X log p:1.121  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:0
Canonical Smiles:CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C#C
Source:synthetic; NSC-9565
Therapeutics:progestogen
Generic_name:Norgestrel
Chemical_iupac_name:13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyc
lopenta[a]phenanthren-3-one
Drug_type:Approved Drug
Kegg_compound_id:C08153
Drugbank_id:APRD00106
Melting_point:206oC
Logp:3.251
Cas_registry_number:6533-00-2
Drug_category:Contraceptives; ATC:G03AC03
Indication:Used as an oral contraceptive to prevent pregnancy
Pharmacology:Norgestrel is used as a female contraceptive. Norgestrel 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. Norgestrel 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:Norgestrel 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 Norgestrel 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: 3 active | as graph: single | with analogs 2 3 Next >> 
Species: 4932
Condition: RGP1
Replicates: 2
Raw OD Value: r im 0.5536±0.0125158
Normalized OD Score: sc h 1.1889±0.0195945
Z-Score: 4.9263±0.585452
p-Value: 0.00000325224
Z-Factor: 0.0784018
Fitness Defect: 12.6362
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:6|H11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.10 Celcius
Date:2008-06-26 YYYY-MM-DD
Plate CH Control (+):0.040525±0.00061
Plate DMSO Control (-):0.44025±0.01661
Plate Z-Factor:0.8623
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DBLink | Rows returned: 51<< Back 1 2 3 4 5 6 7 8 9 Next >> 
188364 (8R,9S,10R,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phe
nanthren-3-one
200224 (7R,8R,9R,10R,13S,14S)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocycl
openta[a]phenanthren-3-one
285365 17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-
one
549830 17-(2-hydroxybut-3-yn-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenant
hren-3-one
1415301 (8S,9R,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclo
penta[a]phenanthren-3-one
1427620 (8R,9S,10R,13R,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclope
nta[a]phenanthren-3-one

internal high similarity DBLink | Rows returned: 3
NRB 03706 1.0000
SPE01500437 1.0000
SPE01500441 1.0000

nonactive | Cluster 13537 | Additional Members: 14 | Rows returned: 82 Next >> 
SPE01500343 0.421052631578947
LAT001F09 0.421052631578947
LOPAC 00859 0.375
Prest639 0.353846153846154
LOPAC 00696 0.333333333333333
LOPAC 01179 0.238095238095238

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