| Compound Information | SONAR Target prediction | | Name: | URSODIOL | | Unique Identifier: | SPE01500605 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 353.262 g/mol | | X log p: | -0.613 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 17.07 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 4 | | Rotatable Bond Count: | 4 | | Canonical Smiles: | CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | | Class: | sterol | | Source: | bear bile | | Reference: | Hoppe Seyler-s Z Physiol Chem 244:181 (1936); Drugs 21:90 (1981); Gastroenterology
91:1007 (1986) | | Therapeutics: | anticholelithogenic; LD50(rat) 890 mg/kg ip | | Generic_name: | CHOLIC ACID | | Chemical_iupac_name: | CHOLIC ACID | | Drug_type: | Experimental | | Kegg_compound_id: | C00695 | | Drugbank_id: | EXPT00906 | | Logp: | 2.818 | | Cas_registry_number: | 81-25-4 | | Drug_category: | Estrogen-Related Receptor Gamma inhibitor | | Organisms_affected: | -1 |
| Species: |
4932 |
| Condition: |
MRT4 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.4456±0.0500632 |
| Normalized OD Score: sc h |
0.8071±0.0491128 |
| Z-Score: |
-6.2904±0.69878 |
| p-Value: |
0.00000000339552 |
| Z-Factor: |
-2.99402 |
| Fitness Defect: |
19.5008 |
| Bioactivity Statement: |
Active |
| Experimental Conditions | | | Library: | Spectrum | | Plate Number and Position: | 19|G7 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 26.60 Celcius | | Date: | 2007-08-30 YYYY-MM-DD | | Plate CH Control (+): | 0.040125±0.00232 | | Plate DMSO Control (-): | 0.50725±0.10206 | | Plate Z-Factor: | 0.2528 |
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ps
pdf |
| 181459 |
(5R)-5-[(3R,5S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid |
| 192254 |
(3R)-3-[(3R,5S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid |
| 196679 |
(4R)-4-[(3R,5S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid |
| 221493 |
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| 313228 |
acetic acid;
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phe
nanthren-17-yl)pentanoic acid |
| 376829 |
4-[(5S,7S,8R,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahy
dro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| internal high similarity DBLink | Rows returned: 31 | 1 2 3 4 5 6 Next >> |
| active | Cluster 2228 | Additional Members: 18 | Rows returned: 6 | |
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