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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 51 52 53 54 55 56 57 58 59 60  Next >> [192]
Species: 4932
Condition: NBP2
Replicates: 2
Raw OD Value: r im 0.6619±0.0548008
Normalized OD Score: sc h 0.8726±0.0179481
Z-Score: -3.1460±0.0808911
p-Value: 0.00168422
Z-Factor: -0.117054
Fitness Defect: 6.3865
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:3|A6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.40 Celcius
Date:2006-02-17 YYYY-MM-DD
Plate CH Control (+):0.038900000000000004±0.00088
Plate DMSO Control (-):0.7332000000000001±0.02133
Plate Z-Factor:0.9083
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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

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