NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundGitoxin
NPACT-IdNPACT00622
IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Synonyms3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide
PubChem Id91540
ClassSteroids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyLKRDZKPBAOKJBT-CNPIRKNPSA-N
InChi1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20
SMILESO[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)C6)C)[C@@H](O)C5)C)[C@@H](O)C3)C)CC4)C)CC[C@@]1([C@H]([C@@H](O)C2)C1=CC(=O)OC1)C
SMART[H]O[C@@]1([H])C([H])([H])[C@]2(O[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C7([H])[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[H])C5([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C1=C([H])C(=O)OC1([H])[H]
CAS No.4562-36-1
Structure
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Cross Refrence in other databases
Super Natural   004562361
CTD   C005003
HIT   -
NCI-60 GI50 data   4562-36-1
Suppliers ABI Chem, R&D Chemicals, 
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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