NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCitronellyl propionate
NPACT-IdNPACT00433
IUPAC(2S)-3-[2-[(1S,2R,4aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
SynonymsCitronellyl propanoate; 3,7-Dimethyl-6-octen-1-yl propionate; 3,7-Dimethyl-6-octen-1-ol propanoate; 3,7-Dimethyl-6-octen-1-yl propanoate; (1)-3,7-Dimethyloct-6-enyl propionate; Methyl diphenylphosphite; (+)-3,7-Dimethyloct-6-enyl propionate; (S)-3,7-DIMETHYLOCT-6-ENYL PROPIONATE
PubChem Id8834
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyPOPNTVRHTZDEBW-UHFFFAOYSA-N
InChi1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
SMILESO(CC[C@@H](CCC=C(C)C)C)C(=O)CC
SMART[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])C([H])([H])[H]
CAS No.141-14-0
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, ChemFrog, ChemMol, MP Biomedicals, Sigma-Aldrich, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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