| Compound Information | SONAR Target prediction | | Name: | 2-,2--BISEPIGALLOCATECHIN MONOGALLATE | | Unique Identifier: | SPE00201506 | | MolClass: | Checkout models in ver1.5 and ver1.0 | | Molecular Formula: | | | Molecular Weight: | 732.385 g/mol | | X log p: | 20.356 (online calculus) | | Lipinksi Failures | 2 | | TPSA | 44.76 | | Hydrogen Bond Donor Count: | 0 | | Hydrogen Bond Acceptors Count: | 18 | | Rotatable Bond Count: | 6 | | Canonical Smiles: | OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1c1c(O)c(O)c(O)cc1C1Oc2cc(O)cc(O)
c2CC1OC(=O)c1cc(O)c(O)c(O)c1 | | Class: | flavan | | Source: | black tea constituent |
| Species: |
4932 |
| Condition: |
TRK1 |
| Replicates: |
2 |
| Raw OD Value: r im |
0.5239±0.0199404 |
| Normalized OD Score: sc h |
1.0636±0.0134623 |
| Z-Score: |
1.9580±0.429001 |
| p-Value: |
0.06087 |
| Z-Factor: |
-0.52574 |
| Fitness Defect: |
2.799 |
| Bioactivity Statement: |
Nonactive |
| Experimental Conditions | | | Library: | SPECMTS3 | | Plate Number and Position: | 14|C3 | | Drug Concentration: | 50.00 nM | | OD Absorbance: | 600 nm | | Robot Temperature: | 25.60 Celcius | | Date: | 2008-03-14 YYYY-MM-DD | | Plate CH Control (+): | 0.040125±0.00076 | | Plate DMSO Control (-): | 0.476975±0.00898 | | Plate Z-Factor: | 0.9384 |
|  png
ps
pdf |
| DBLink | Rows returned: 4 | |
| 442543 |
[(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-ph
enyl]-3,4,5-trihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate |
| 467315 |
[(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]p
henyl]phenyl]chroman-3-yl] 3,4,5-trihydroxybenzoate |
| 5152597 |
[2-[2-[6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-3,4,5-trih
ydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate |
| 5152866 |
[5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxychroman-2-yl)phenyl]phenyl]chr
oman-3-yl] 3,4,5-trihydroxybenzoate |
| internal high similarity DBLink | Rows returned: 1 | |
| active | Cluster 8942 | Additional Members: 11 | Rows returned: 7 | 1 2 Next >> |
|
