NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundIsorhoifolin
NPACT-IdNPACT00680
IUPAC5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
SynonymsApigenin-7-O-rutinoside
PubChem Id5377847
ClassFlavonoid
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyFKIYLTVJPDLUDL-UHFFFAOYSA-N
InChi1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3
SMILESO1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc2oc(cc(=O)c2c(O)c1)c1ccc(O)cc1)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C
SMART[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1
CAS No.552-57-8
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
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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