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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 11 12 13 14 15 16 17 18 19 20  Next >> [205]
Species: 4932
Condition: CIN2
Replicates: 2
Raw OD Value: r im 0.8077±0.0000707107
Normalized OD Score: sc h 0.9918±0.00290869
Z-Score: -0.4625±0.156098
p-Value: 0.64576
Z-Factor: -3.99807
Fitness Defect: 0.4373
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:1|H10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.30 Celcius
Date:2006-02-14 YYYY-MM-DD
Plate CH Control (+):0.0401±0.00325
Plate DMSO Control (-):0.7945249999999999±0.01442
Plate Z-Factor:0.9410
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DBLink | Rows returned: 270[1] << Back 31 32 33 34 35 36 37 38 39 40  Next >> [45]
6479565 n/a
6536416 (E)-pentadec-6-en-1-ol
6536874 (E)-icos-9-en-1-ol
6536946 (E)-pentadec-7-en-1-ol
6554124 n/a
6573164 (3R,4aS,6aS,6aS,8aS,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,1
4a-tetradecahydropicen-3-ol

internal high similarity DBLink | Rows returned: 81 2 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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