NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundEmarginatine F
NPACT-IdNPACT00522
IUPAC-
SynonymsEvonine, O1-benzoyl-O1,O2-dideacetyl-8-deoxo-O2-((1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl)-8-hydroxy-, (8beta)-
PubChem Id197661
ClassAlkaloids
In-vitro anticancer activity 6 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyRQZCESDGZDJIIK-UHFFFAOYSA-N
InChi1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,2
SMILESO1[C@@]23[C@@]4([C@H](OC(=O)C)[C@@H](O)[C@H]([C@H]2OC(=O)C)[C@@]1(COC(=O)c1c(nccc1)[C@@H]([C@@H](C(=O)O[C@@H]([C@@]3(O)C)[C@H](OC(=O)c1cn(c(=O)cc1)C)[C@@H]4OC(=O)c1ccccc1)C)C)C)COC(=O)C
SMART[H]O[C@@]1([H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]34O[C@@]2(C([H])([H])[H])C([H])([H])OC(=O)C2=C(N=C([H])C([H])=C2[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C(=O)O[C@]([H])([C@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]4(O[H])C([H])([H])[H])C([H])([H])[H]
CAS No.155944-12-0
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C087109
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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