| Compound Information | SONAR Target prediction |
| Name: | beta-Estradiol |
| Unique Identifier: | LOPAC 00900 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C18H24O2 |
| Molecular Weight: | 251.215 g/mol |
| X log p: | 6.515 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 0 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 2 |
| Rotatable Bond Count: | 0 |
| Canonical Smiles: | CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O |
| Class: | Hormone |
| Selectivity: | Estrogen |
| Generic_name: | Estradiol |
| Chemical_iupac_name: | 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449503 |
| Kegg_compound_id: | C00951 |
| Drugbank_id: | APRD00311 |
| Melting_point: | 173-179 oC |
| H2o_solubility: | 3.6 mg/L |
| Logp: | 3.511 |
| Cas_registry_number: | 50-28-2 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C50282&Index=0&Type=Mass&Large=on |
| Drug_category: | Anti-menopausal Agents; Anticholesteremic Agents; Estrogens; ATC:G03CA01; ATC:G03CA03; ATC:L02AA02; ATC:L02AA03 |
| Indication: | For the treatment of urogenital symptoms associated with post-menopausal atrophy of the vagina (such as dryness, burning, pruritus and dyspareunia) and/or the lower urinary tract (urinary urgency and dysuria). |
| Pharmacology: | Estradiol, the principal intracellular human estrogen, is substantially more active than its metabolites, estrone and estriol, at the cellular level. |
| Mechanism_of_action: | Estradiol enters target cells freely (e.g., female organs, breasts, hypothalamus, pituitary) and interacts with a target cell receptor. When the estrogen receptor has bound its ligand it can enter the nucleus of the target cell, and regulate gene transcription which leads to formation of messenger RNA. The mRNA interacts with ribosomes to produce specific proteins that express the effect of estradiol upon the target cell. 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 | 0.8498±0.108674 |
| Normalized OD Score: sc h | 1.0161±0.0127158 |
| Z-Score: | 0.6744±0.505072 |
| p-Value: | 0.501112 |
| Z-Factor: | -4.34284 |
| Fitness Defect: | 0.6909 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 53 | 1 2 3 4 5 6 7 8 9 Next >> |
| 450 | 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| 5757 | (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| 5998 | (9S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| 10596 | (8R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| 32032 | (11S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| 40913 | (17S)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| internal high similarity DBLink | Rows returned: 3 |
| SPE01500285 | 0.9697 |
| NRB 03797 | 1.0000 |
| SPE01500282 | 1.0000 |
| active | Cluster 13982 | Additional Members: 12 | Rows returned: 4 |
| SPE01500284 | 0.394736842105263 |
| SPE01501179 | 0.366197183098592 |
| SPE01501184 | 0.318181818181818 |
| SPE01500282 | 0 |
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