Home | Screening data | Screen comparisons | Search for compounds | Structure search

Compound InformationSONAR Target prediction
Name:

ISOBERGAPTENE

Unique Identifier:SPE00300032
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:208.126 g/mol
X log p:11.189  (online calculus)
Lipinksi Failures1
TPSA44.76
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:1
Canonical Smiles:COc1cc2occc2c2OC(=O)C=Cc12
Class:coumarin
Source:Heracleum and other Umbelliferaceae; mp 223-224 C
Reference:Ber 70: 1253 (1937)

Found: 192 nonactive | as graph: single | with analogs [1] << Back 161 162 163 164 165 166 167 168 169 170  Next >> [192]
Species: 4932
Condition: SSE1
Replicates: 2
Raw OD Value: r im 0.4359±0.0255266
Normalized OD Score: sc h 0.9208±0.0107234
Z-Score: -2.1297±0.154491
p-Value: 0.0342486
Z-Factor: -1.4459
Fitness Defect: 3.3741
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:10|D6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.60 Celcius
Date:2008-05-01 YYYY-MM-DD
Plate CH Control (+):0.04085±0.00065
Plate DMSO Control (-):0.437775±0.02745
Plate Z-Factor:0.7552
png
ps
pdf

DBLink | Rows returned: 3
2355
68082
162699

internal high similarity DBLink | Rows returned: 1
SPE00300546 1.0000

active | Cluster 15649 | Additional Members: 2 | Rows returned: 1
SPE00300013 0.538461538461538

Service provided by the Mike Tyers Laboratory