NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundAlpha-Humulene
NPACT-IdNPACT00235
IUPAC(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SynonymsALPHA-CARYOPHYLLENE
PubChem Id5281520
ClassTerpenoids
In-vitro anticancer activtiy 12 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyFAMPSKZZVDUYOS-HRGUGZIWSA-N
InChi1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
SMILESC1(CC=C(CCC=C(CC=C1)C)C)(C)C
SMART[H]C1=C([H])/[C@@](C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]
CAS No.6753-98-6
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C042686
HIT   C0557
NCI-60 GI50 data   -
Suppliers ABI Chem, 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   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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