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Compound InformationSONAR Target prediction
Name:

ERGOSTA-7,22-DIEN-3-ONE

Unique Identifier:SPE01800109
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:352.299 g/mol
X log p:8.157  (online calculus)
Lipinksi Failures1
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:4
Canonical Smiles:CC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C
Class:sterol
Source:Fomes & Coriolis spp.
Reference:J Chem Soc (C)1971:685

Found: 192 nonactive as graph: single | with analogs [1] << Back 181 182 183 184 185 186 187 188 189 190  Next >> [192]
Species: 4932
Condition: TRK1
Replicates: 2
Raw OD Value: r im 0.5011±0.00516188
Normalized OD Score: sc h 0.9978±0.0107887
Z-Score: -0.0746±0.329699
p-Value: 0.816162
Z-Factor: -31.4506
Fitness Defect: 0.2031
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:24|F2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.80 Celcius
Date:2008-03-14 YYYY-MM-DD
Plate CH Control (+):0.0399±0.00066
Plate DMSO Control (-):0.4864±0.01839
Plate Z-Factor:0.8605
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DBLink | Rows returned: 124<< Back 1 2 3 4 5 6 7 8 9 10  Next >> 
633956 4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenant
hren-3-one
634259 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phen
anthren-3-one
636609 n/a
641736 n/a
656454 4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phen
anthren-3-one
656457 10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenant
hren-3-one

internal high similarity DBLink | Rows returned: 5
SPE00300166 0.9167
JFD 02026 0.9189
SPE01500849 0.9189
NRB 03735 0.9706
NRB 03822 0.9706

active | Cluster 5085 | Additional Members: 3 | Rows returned: 1
SPE00200743 0

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