NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundBeta-Ionone
NPACT-IdNPACT00324
IUPAC2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
Synonymsbeta-Cyclocitrylideneacetone; 9-apo-beta-caroten-9-one
PubChem Id638014
ClassTerpenoids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity Yes
TargetsBAX | BCL2 | CASP3 | CCND1 | CCNE1 | CDK2 | CycA | CYCS | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeyPSQYTAPXSHCGMF-BQYQJAHWSA-N
InChi1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
SMILESO=C(/C=C/C1=C(CCCC1(C)C)C)C
SMART[H]C(=C([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[H]
CAS No.14901-07-6
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   C008157
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, AKos Consulting & Solutions, Ambinter, ChemExper Chemical Directory, Chemical Synthesis Database, IS Chemical Technology, Jamson Pharmachem Technology, MolPort, Sigma-Aldrich, Vitas-M Laboratory, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.