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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: 221 active | as graph: single | with analogs [1] << Back 191 192 193 194 195 196 197 198 199 200  Next >> [221]
Species: 4932
Condition: SPE01503278
Replicates: 2
Raw OD Value: r im 0.5129±0.00608112
Normalized OD Score: sc h 0.9010±0.0196594
Z-Score: -4.0123±0.782652
p-Value: 0.00027367
Z-Factor: -8.02072
Fitness Defect: 8.2036
Bioactivity Statement: Active
Experimental Conditions
Library:SpectrumTMP
Plate Number and Position:2|H4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2007-01-19 YYYY-MM-DD
Plate CH Control (+):0.32445±0.00760
Plate DMSO Control (-):0.566075±1.71049
Plate Z-Factor:0.8317
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DBLink | Rows returned: 9<< Back 1 2
6325872 (4aR,6aS,6aS,6bR,8aR,10S,12aR,14bR)-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-tetradecahydropicene-4a-carboxylic acid
6453034 (4aR,5S,6aS,6aS,6bR,10S,12aS,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,1
1,12,13,14b-tetradecahydropicene-4a-carboxylic acid
6708654 (4aR,5S,6aS,6bR,10S,12aS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,1
4b-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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