NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCitronellol
NPACT-IdNPACT00432
IUPAC3,7-dimethyloct-6-enyl propanoate
SynonymsCitronellol ;beta-Citronellol ;3,7-Dimethyloct-6-en-1-ol ;Cephrol ;3,7-DIMETHYL-6-OCTEN-1-OL ;beta.-Citronellol ;Rhodinol ;DL-Citronellol ;(R)-(+)-.beta.-Citronellol ;3,7-dimethyl-6-Octen-1-ol ; 3,7-dimethyl-6-Octen-1-ol ;l-Citronellol ;2,6-Dimethyl-2-octen-8-ol; 3,7-dimethyl-6-Octen-1-ol; (R)-Levo-citronellol ;(-)-3,7-Dimethyloct-6-en-1-ol ;Citronellol ;2,3-Dihydrogeraniol ;Citronellol ;3,7-dimethyl-oct-6-en-1-ol ;(1)-3,7-Dimethyloct-6-en-1-ol ;3,7-Dimethyl-6-octen-1-ol; 3,7-dimethyl-6-Octen-1-ol;3,7-dimethyl-, (+-)-6-Octen-1-ol,
PubChem Id8842
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyQMVPMAAFGQKVCJ-UHFFFAOYSA-N
InChi1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
SMILESOCC[C@H](CCC=C(C)C)C
SMART[H]OC([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
CAS No.106-22-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C007078
HIT   -
NCI-60 GI50 data   -
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Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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