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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 191 192
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.4371±0.022486
Normalized OD Score: sc h 0.9236±0.0120071
Z-Score: -0.4984±0.190752
p-Value: 0.621374
Z-Factor: -6.45567
Fitness Defect: 0.4758
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:24|F2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.10 Celcius
Date:2008-06-05 YYYY-MM-DD
Plate CH Control (+):0.041025000000000006±0.00284
Plate DMSO Control (-):0.4829750000000001±0.01395
Plate Z-Factor:0.8748
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DBLink | Rows returned: 124<< Back 1 2 3 4 5 6 7 8 9 10  Next >> 
109302 1-(3,5,5-trimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl)propan-1-one
109420 1-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentan-3-one
141764 n/a
142059 n/a
162285 4-(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)butanal
185590 n/a

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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