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Compound InformationSONAR Target prediction
Name:

OLEANANOIC ACID ACETATE

Unique Identifier:SPE00240871
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C32H52O4
Molecular Weight:448.34 g/mol
X log p:0.014  (online calculus)
Lipinksi Failures0
TPSA43.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:3
Canonical Smiles:CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4CC(C)(C)CCC4(CCC23C)C(O)=O)C1(C)C
Source:ex Machaerium kuhlmannii and Helichrysum chrysargyrum
Reference:Phytochemistry 18: 1375 (1979)

Found: 101 nonactive as graph: single | with analogs 1 2 3 4 5 6 7 8 9 10  Next >> [101]
Species: 4932
Condition: APC9
Replicates: 2
Raw OD Value: r im 0.6829±0.0119501
Normalized OD Score: sc h 0.9728±0.00667606
Z-Score: -1.4771±0.340414
p-Value: 0.151068
Z-Factor: -9.95038
Fitness Defect: 1.89
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:4|H6
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.60 Celcius
Date:2007-11-22 YYYY-MM-DD
Plate CH Control (+):0.042025±0.00108
Plate DMSO Control (-):0.679925±0.04700
Plate Z-Factor:0.6990
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DBLink | Rows returned: 291[1] << Back 41 42 43 44 45 46 47 48 49 Next >> [49]
7099976 (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr
o-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
7100014 2-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecah
ydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
7100015 2-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecah
ydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
7100016 [(3S,5S,8S,9R,10S,13S,14R,17S)-17-(methoxycarbonylmethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,
17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
7173446 methyl
(4S)-4-[(3R,5R,8R,9R,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16
,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
7173447 methyl
(4S)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16
,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

internal high similarity DBLink | Rows returned: 101 2 Next >> 
NRB 01759 0.9231
NRB 01694 0.9444
BTB 14978 0.9474
BTBG 00067 0.9474
NRB 02502 0.9730
NRB 03739 0.9730

active | Cluster 9057 | Additional Members: 1 | Rows returned: 0
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