NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundAnthocyanin 2
NPACT-IdNPACT00269
IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SynonymsAnemone blue anthocyanin 2
PubChem Id16129642
ClassFlavonoid
In-vitro anticancer activity 5 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyRXADHNKAOTUHDK-ORUAOTANSA-O
InChi1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)2
SMILESO([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1Oc1c([o+]c2c(c1)c(O)cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)/C=C/c1cc(O)c(O)cc1)c2)c1cc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c(O)c(O)c1)COC(=O)CC(=O)O)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OC(=O)/C=Cc1cc(O)c(O)cc1)CO
SMART[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([O+]=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])=C(/[H])C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C(O[H])C3=C2[H])C2=C([H])C(O[H])=C(O[H])C(O[C@]3([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C([H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
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.