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: |
YPT6 |
Replicates: |
2 |
Raw OD Value: r im |
0.3102±0.0127279 |
Normalized OD Score: sc h |
0.7948±0.014224 |
Z-Score: |
-5.7417±0.389486 |
p-Value: |
0.0000000238724 |
Z-Factor: |
0.251382 |
Fitness Defect: |
17.5505 |
Bioactivity Statement: |
Toxic |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 19|G7 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 27.20 Celcius | Date: | 2006-02-22 YYYY-MM-DD | Plate CH Control (+): | 0.041275000000000006±0.00181 | Plate DMSO Control (-): | 0.37815±0.01940 | Plate Z-Factor: | 0.8887 |
| png ps pdf |
440427 |
(4S)-4-[(3R,5S,7R,8R,9S,10S,12R,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 |
440460 |
(6R)-2-methyl-6-[(3R,5S,7R,10S,12S,13R)-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]phenanthren-17-yl]heptanoic acid |
447715 |
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,1 4,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
465690 |
(4R)-4-[(3R,5S,7S,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-tet radecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
495541 |
4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant hren-17-yl)-2-methyl-pentanoic acid |
623221 |
2-methyl-6-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclope nta[a]phenanthren-17-yl)heptanoic acid |
internal high similarity DBLink | Rows returned: 31 | 1 2 3 4 5 6 Next >> |
active | Cluster 2228 | Additional Members: 18 | Rows returned: 6 | |
|