NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCitronellal
NPACT-IdNPACT00431
IUPAC3,7-dimethyloct-6-en-1-ol
SynonymsRhodinal ;3,7-Dimethyl-6-octenal ;Citronellel ;3,7-dimethyl-6-Octenal ;beta-Citronellal ;2,3-Dihydrocitral ;Citronella ;3,7-Dimethyl-6-octen-1-al ;beta-Citronellal ;D-Rhodinal ;Rhodinal (VAN) ;Citronella (natural) ;3,7-Dimethyloct-6-enal ;(+/-)-3,7-Dimethyl-6-octenal ;6-Octenal,7-dimethyl ;3,7-dimethyl-oct-6-enal ;3,7-Dimethyl-6-octenal; 3,7-dimethyl-6-Octenal ;Poly((1,3a,4,6,7,7a-hexahydro-1,3-dioxo-3H-furo(3,4-c)pyran-4,6-diyl)(tetrahydro-2,5-dioxo-3,4-furandiyl)methylene);Poly((1,3a,4,6,7,7a-hexahydro-1,3-dioxo-3H-furo(3,4-c)pyran-4,6-diyl)(tetrahydro-2,5-dioxo-3,4-furandiyl)methylene) ;Poly[(1,4,6,7,7a-hexahydro-1,3-dioxo-3H-furo[3,4-c]pyran-4,6-diyl)(tetrahydro-2,5-dioxo-3,4-furandiyl)methylene]
PubChem Id7794
ClassTerpenoids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNEHNMFOYXAPHSD-UHFFFAOYSA-N
InChi1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
SMILESO=CC[C@@H](CCC=C(C)C)C
SMART[H]C(=O)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.106-23-0
Structure
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Cross Refrence in other databases
Super Natural   000106230
CTD   C108217
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
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