NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundVerbenone
NPACT-IdNPACT01004
IUPAC(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one
SynonymsVerbenone,(d); (+)-Verbenone,(+)-, 4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-one; Verbenone, (+)-; 4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-one; (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one; (1R-cis)-4,6-Trimethylbicyclo[3.1.1]hept-3-ene-2-one
PubChem Id65724
ClassTerpenoids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyDCSCXTJOXBUFGB-SFYZADRCSA-N
InChi1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
SMILESO=C1[C@H]2C([C@H](C2)C(=C1)C)(C)C
SMART[H]C1=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]([H])(C1=O)[C@]2(C([H])([H])[H])C([H])([H])[H]
CAS No.80-57-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C052875
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, AKos Consulting & Solutions, ChemMol, ZINC, 
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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