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Compound InformationSONAR Target prediction
Name:

beta-AMYRIN

Unique Identifier:SPE00100360
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:376.32 g/mol
X log p:2.864  (online calculus)
Lipinksi Failures0
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:0
Canonical Smiles:CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Class:triterpene
Source:widespread in plants
Reference:Phytochemistry 9: 1669 (1970)
Generic_name:16,17-ANDROSTENE-3-OL
Chemical_iupac_name:16,17-ANDROSTENE-3-OL
Drug_type:Experimental
Drugbank_id:EXPT00580
Logp:4.38
Drug_category:Constitutive Androstane Receptor inhibitor
Organisms_affected:-1

Found: 205 nonactive as graph: single | with analogs [1] << Back 31 32 33 34 35 36 37 38 39 40  Next >> [205]
Species: 4932
Condition: HTZ1
Replicates: 2
Raw OD Value: r im 0.3160±0.0673166
Normalized OD Score: sc h 1.3872±0.653631
Z-Score: 0.8894±2.00269
p-Value: 0.309756
Z-Factor: -14.123
Fitness Defect: 1.172
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:1|H10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.30 Celcius
Date:2007-09-26 YYYY-MM-DD
Plate CH Control (+):0.040725±0.00105
Plate DMSO Control (-):0.204225±0.08193
Plate Z-Factor:-1.5381
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DBLink | Rows returned: 270[1] << Back 41 42 43 44 45
11944016 n/a
11944017 n/a
11994750 (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-tritio-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]ph
enanthren-3-ol
12000273 (3R,5S,8R,9S,10S,14S)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-
3-ol
15942855 (3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tet
radecahydropicen-3-ol
16058080 (3S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,1
6,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

internal high similarity DBLink | Rows returned: 82 Next >> 
SPE00300055 0.9167
SPE01504073 0.9429
SB 01792 0.9706
SPE00201697 0.9706
SPE00240449 0.9706
SPE00240470 0.9706

active | Cluster 1623 | Additional Members: 8 | Rows returned: 5
SPE01505133 0.342105263157895
SPE01800123 0.328767123287671
SPE01504016 0.256756756756757
SPE00102058 0.246575342465753
SPE00100550 0

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