NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compoundxanthinin
NPACT-IdNPACT01382
IUPAC-
SynonymsXanthinin;Ksantinin;1-(7-Methyl-3-methylene-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)-3-oxobutyl acetate;
PubChem Id160533
ClassTerpenoids
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyDPSCQKGSAHTWSP-UHFFFAOYSA-N
InChi1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3
SMILESO1C2C(CC=C(C(C2)C)C(OC(=O)C)CC(=O)C)C(=C)C1=O
SMART[H]C([H])=C1/C(=O)O[C@]2([H])C([H])([H])[C@@]([H])(C(=C([H])C([H])([H])[C@@]12[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C([H])([H])[H]
CAS No.580-49-4?
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C022185
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, ChemFrog, IS Chemical Technology, Kingston Chemistry, 
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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