| Compound Information | SONAR Target prediction |
| Name: | Estrone |
| Unique Identifier: | LOPAC 00901 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C18H22O2 |
| Molecular Weight: | 251.215 g/mol |
| X log p: | 6.099 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 17.07 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 2 |
| Rotatable Bond Count: | 0 |
| Canonical Smiles: | CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O |
| Class: | Hormone |
| Selectivity: | Estrogen |
| Generic_name: | Estrone |
| Chemical_iupac_name: | 3-hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-o ne |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449512 |
| Kegg_compound_id: | C00468 |
| Drugbank_id: | APRD00588 |
| Melting_point: | 254.5-256 oC |
| H2o_solubility: | 3 g/100mL |
| Logp: | 4.067 |
| Cas_registry_number: | 53-16-7 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C53167&Index=0&Type=Mass&Large=on |
| Drug_category: | Antineoplastic Agents; Osteoporosis Prophylactic; Anti-menopausal Agents; Estrogens; ATC:G03CA07; ATC:G03CC04 |
| Indication: | For management of Menopausal and postmenopausal disorders |
| Pharmacology: | Estrone, a synthetically prepared or naturally occurring steroidal estrogen obtained from pregnant equine urine, is the primary circulating estrogen after menopause. Estrone is naturally derived from the peripheral conversion of androstenedione by an aromatase enzyme found in adipose tissues and is converted to estradiol in peripheral tissues. Estropipate is piperazine-stabilized estrone sulfate. Estrone, and estropipate are used to treat abnormalities related to gonadotropin hormone dysfunction, vasomotor symptoms, atrophic vaginitis, and vulvar atrophy associated with menopause, and for the prevention of osteoporosis due to estrogen deficiency. |
| Mechanism_of_action: | Estrogens enter the cells of responsive tissues (e.g., female organs, breasts, hypothalamus, pituitary) where they interact with a protein receptor, estrogen receptors, subsequently increasing the rate of synthesis of DNA, RNA, and some proteins. Estrogens increase the hepatic synthesis of sex hormone binding globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and suppress follicle-stimulating hormone (FSH) from the anterior pituitary. |
| Organisms_affected: | Humans and other mammals |
| Found: 24 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [24] |
| Species: | 4932 |
| Condition: | BY4741 |
| Replicates: | 8 |
| Raw OD Value: r im | 0.8366±0.108832 |
| Normalized OD Score: sc h | 1.0100±0.0124633 |
| Z-Score: | 0.3382±0.487676 |
| p-Value: | 0.62574 |
| Z-Factor: | -7.7347 |
| Fitness Defect: | 0.4688 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 22 | 1 2 3 4 Next >> |
| 698 | 3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| 5870 | (8S,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| 65601 | (7R,8S,9S,13S,14S)-3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17 -one |
| 251869 | (8S,9S,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one |
| 253756 | 3-(6-hydroxytetralin-2-yl)cyclopentan-1-one |
| 281819 | 3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01500286 | 1.0000 |
| active | Cluster 13348 | Additional Members: 15 | Rows returned: 3 |
| SPE01503676 | 0.309859154929578 |
| SPE01500286 | 0.306451612903226 |
| SPE01501181 | 0.25 |
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