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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: 188 nonactive | as graph: single | with analogs [1] << Back 21 22 23 24 25 26 27 28 29 30  Next >> [188]
Species: 4932
Condition: COT1
Replicates: 2
Raw OD Value: r im 0.6775±0.0279307
Normalized OD Score: sc h 0.9621±0.0258762
Z-Score: -1.9719±1.36642
p-Value: 0.158941
Z-Factor: -4.3488
Fitness Defect: 1.8392
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:9|F5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.80 Celcius
Date:2007-11-20 YYYY-MM-DD
Plate CH Control (+):0.040475±0.00072
Plate DMSO Control (-):0.686875±0.03156
Plate Z-Factor:0.9069
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DBLink | Rows returned: 102 Next >> 
73412 (1S,2R,4aS,6aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-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
181554 (4aS,6aS,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethy
l-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
258809 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-tetr
adecahydro-1H-picene-4a-carboxylic acid
3246316 (1S,2R,4aS,6aS,6aS,6bS,8R,8aR,9R,10S,11S,12aS,14bR)-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
5315494 (1S,4aS,6bR,8R,9R,10R,11S,12aR,14bR)-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
6453339 (4aS,6aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethy
l-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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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