| Compound Information | SONAR Target prediction | | Name: | ESTRIOL | | Unique Identifier: | SPE01500285 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 264.191 g/mol | | X log p: | 6.586 (online calculus) | | Lipinksi Failures | 1 | | TPSA | 0 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 3 | | Rotatable Bond Count: | 0 | | Canonical Smiles: | CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O | | Class: | sterol | | Source: | mammalian hormone | | Reference: | JACS 76:2943 (1954); Biochem Prep 12:81 (1968); J Steroid Biochem 20:945 (1984) | | Therapeutics: | estrogen | | Generic_name: | 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL | | Chemical_iupac_name: | ESTRIOL | | Drug_type: | Experimental | | Kegg_compound_id: | C05141 | | Drugbank_id: | EXPT01361 | | Logp: | 2.337 | | Cas_registry_number: | 50-27-1 | | Drug_category: | Cytochrome P450 51 inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
SUR2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7457±0.00784888 |
| Normalized OD Score: sc h |
1.0284±0.0189959 |
| Z-Score: |
1.4452±0.986224 |
| p-Value: |
0.243356 |
| Z-Factor: |
-2.61271 |
| Fitness Defect: |
1.4132 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 18|B6 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 23.80 Celcius | | Date: | 2008-05-06 YYYY-MM-DD | | Plate CH Control (+): | 0.04145±0.00230 | | Plate DMSO Control (-): | 0.710075±0.01137 | | Plate Z-Factor: | 0.9348 |
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ps
pdf |
| 6955452 |
(8S,9S,13R,14S,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol |
| 7048596 |
(8R,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol |
| 7060905 |
(8R,9S,13S,14R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-t
riol |
| 15967764 |
n/a |
| internal high similarity DBLink | Rows returned: 3 | |
| active | Cluster 13982 | Additional Members: 12 | Rows returned: 4 | |
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