NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundXanthatin
NPACT-IdNPACT01022
IUPAC(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Synonyms8-epi-Xanthatin
PubChem Id5281511
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsALOX5 | CASP3 | CASP7 | PTGER3 |   All | 
Properties Physical   Elemental  Topological
InChi KeyRBRPTFMVULVGIC-ZTIIIDENSA-N
InChi1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
SMILESO1[C@@H]2[C@H](CC=C([C@H](C2)C)/C=C/C(=O)C)C(=C)C1=O
SMART[H]C([H])=C1/C(=O)O[C@@]2([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(C([H])=C(/[H])C(=O)C([H])([H])[H])=C([H])C([H])([H])[C@]12[H]
CAS No.26791-73-1
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C022186
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
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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