NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundAlpha-Ionone
NPACT-IdNPACT00236
IUPAC1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
SynonymsIraldeine;IONONE;Irisone;beta-lonone;Ionone,alpha-;beta-lonone(natural);alpha-Ionone(natural);Lonone(mixed isomers);.alpha.-Cyclocitrylideneacetone
PubChem Id5282108
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUZFLPKAIBPNNCA-BQYQJAHWSA-N
InChi1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
SMILESO=C(/C=C/[C@H]1C(CCC=C1C)(C)C)C
SMART[H]C(=C([H])[C@]1([H])C(=C([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[H]
CAS No.6901-97-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C011879
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, AKos Consulting & Solutions, Ambinter, IS Chemical Technology, MolPort, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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