NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundIsoacteoside
NPACT-IdNPACT00669
IUPAC[(2R,3R,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl(E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms-
PubChem Id6438553
ClassCarbohydrates
In-vitro anticancer activtiy 5 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyBYCHRKNAQYPJPR-DAZOONRXSA-N
InChi1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(44-27-25(38)24(37)22(35)13(2)42-27)23(36)20(43-28)12-41-21(34)9-5-14-4-7-16(30)18(32)10-14/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3/b9-5+/t13-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1
SMILESO([C@@H]1[C@@](O)([C@@H](O[C@@H]([C@H]1O)COC(=O)/C=C/c1cc(O)c(O)cc1)OCC)c1cc(O)c(O)cc1)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
SMART[H]OC1=C(O[H])C([H])=C(C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])[H])[C@@](O[H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])C([H])=C1[H]
CAS No.61303-13-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C064683
HIT   -
NCI-60 GI50 data   61303-13-7
Suppliers ABI Chem, ChemMol, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.