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Compound InformationSONAR Target prediction
Name:

ECHINOCYSTIC ACID

Unique Identifier:SPE01800123
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:424.319 g/mol
X log p:0.342  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:1
Canonical Smiles:CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(O)=O
Class:triterpene
Source:Echinocystis spp
Reference:J Am Chem Soc 77: 3579 (1955); 79: 3525 (1957)

Found: 382 nonactive | as graph: single | with analogs [1] << Back 41 42 43 44 45 46 47 48 49 50  Next >> [382]
Species: 4932
Condition: SPE00210238
Replicates: 2
Raw OD Value: r im 0.6137±0.0046669
Normalized OD Score: sc h 0.9827±0.0112042
Z-Score: -1.1480±0.863921
p-Value: 0.3349
Z-Factor: -3.62336
Fitness Defect: 1.0939
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SpectrumTMP
Plate Number and Position:2|H4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:21.70 Celcius
Date:2006-12-19 YYYY-MM-DD
Plate CH Control (+):0.580025±0.00551
Plate DMSO Control (-):0.5940000000000001±0.02963
Plate Z-Factor:-2.4628
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DBLink | Rows returned: 92 Next >> 
73309 (4aR,5R,6aS,6aS,6bR,8aS,10S,12aS,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,
10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
101810 (4aR,5R,6aS,6aS,6bR,8aR,9S,10S,12aR,14bR)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6
a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
104361 (4aR,5R,6aS,6aS,6bR,8aR,9R,10S,12aR,14bR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,
3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
3939968 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a
-carboxylic acid
4483642 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropic
ene-4a-carboxylic acid
5318209 (4aS,6bR,10S,12aS,14bR)-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b
-tetradecahydropicene-4a-carboxylic acid

internal high similarity DBLink | Rows returned: 3
SPE00100550 0.9362
SPE01800031 0.9362
SPE01504016 0.9574

active | Cluster 1623 | Additional Members: 8 | Rows returned: 4
SPE01505133 0.342105263157895
SPE01504016 0.256756756756757
SPE00102058 0.246575342465753
SPE00100550 0

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