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Compound InformationSONAR Target prediction
Name:

MADECASSIC ACID

Unique Identifier:SPE01505250
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:456.317 g/mol
X log p:0.342  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:6
Rotatable Bond Count:2
Canonical Smiles:CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C)C(O)=O
Class:triterpene
Source:Centella asiatica
Reference:Bull Soc Chim Fr 1967: 1890; Phytochemistry 7: 1385 (1968); 28: 2852 (1989)
Therapeutics:wound healing

Found: 22 active | as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [22]
Species: 4932
Condition: BCK1
Replicates: 2
Raw OD Value: r im 0.6883±0.0438406
Normalized OD Score: sc h 0.7916±0.0173294
Z-Score: -7.1063±0.0542169
p-Value: 0.00000000000123716
Z-Factor: 0.148942
Fitness Defect: 27.4182
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:11|G5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.20 Celcius
Date:2008-05-14 YYYY-MM-DD
Plate CH Control (+):0.040124999999999994±0.00131
Plate DMSO Control (-):0.686125±0.02021
Plate Z-Factor:0.9004
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DBLink | Rows returned: 10<< Back 1 2
6710742 (1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamet
hyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
6713574 (1S,2R,4aR,6aR,6aR,6bS,8R,8aS,10S,11S,12aS,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-he
xamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
12073158 (1S,2R,4aS,6aS,6bR,8R,9S,10S,11R,12aS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2
,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
16039578 (4aR,6aR,6aS,6bR,8R,8aR,10S,11R,12aS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,
3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

internal high similarity DBLink | Rows returned: 1
SPE01504016 0.9184

active | Cluster 1869 | Additional Members: 9 | Rows returned: 3
SPE00307045 0.452380952380952
SPE01505175 0.324324324324324
SPE01800031 0

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