NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundNeoponcirin
NPACT-IdNPACT00809
IUPAC5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SynonymsDidymin;5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside;Neoponcirin;Isosakuranetin-7-O-rutinoside;Isosakuranetin-7-beta-rutinoside
PubChem Id85705
ClassFlavonoid
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyRMCRQBAILCLJGU-UHFFFAOYSA-N
InChi1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3
SMILESO1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc2O[C@@H](CC(=O)c2c(O)c1)c1ccc(OC)cc1)CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C
SMART[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([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@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H]
CAS No.14259-47-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, 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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