| Compound Information | SONAR Target prediction | | Name: | NERIIFOLIN | | Unique Identifier: | SPE01501136 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 489.324 g/mol | | X log p: | 0.998 (online calculus) | | Lipinksi Failures | 0 | | TPSA | 53.99 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 8 | | Rotatable Bond Count: | 4 | | Canonical Smiles: | COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3COC(=O)C=3)C2)C1O | | Source: | Thevetia spp | | Reference: | Arch Pharm 302: 538 (1969) | | Therapeutics: | cardiotonic, antineoplastic |
| Species: |
4932 |
| Condition: |
AAT2 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.7292±0.00898026 |
| Normalized OD Score: sc h |
0.9995±0.0107069 |
| Z-Score: |
-0.0340±0.569616 |
| p-Value: |
0.687282 |
| Z-Factor: |
-18.9254 |
| Fitness Defect: |
0.375 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 6|F4 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 23.80 Celcius | | Date: | 2008-04-08 YYYY-MM-DD | | Plate CH Control (+): | 0.04005±0.00053 | | Plate DMSO Control (-): | 0.715775±0.02450 | | Plate Z-Factor: | 0.9275 |
|  png
ps
pdf |
| 27299 |
4-[(3S,5S,10R,13R,14S,17S)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5,14-dihydroxy-10-(
hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5H-
furan-2-one |
| 36742 |
4-[(3S,5S,10S,13R,14S,17S)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-10,13-di
methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 58328 |
n/a |
| 122743 |
4-[3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2
,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one |
| 165219 |
4-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-h
ydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-
furan-2-one |
| 199590 |
4-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-h
ydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-
furan-2-one |
| internal high similarity DBLink | Rows returned: 9 | 1 2 Next >> |
| active | Cluster 12609 | Additional Members: 16 | Rows returned: 4 | |
|
