NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundBaicalin
NPACT-IdNPACT00302
IUPAC(3S,4S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SynonymsBaicalein 7-O-glucuronide ;7-D-Glucuronic acid-5,6-dihydroxyflavone ;beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl ;5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acidBaicalein-7-D-glucuronide
PubChem Id64982
ClassFlavonoid
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsBAX | BCL2 | CASP12 | CASP3 | CYCS | DDIT3 | HSPA5 |   All | 
Properties Physical   Elemental  Topological
InChi KeyIKIIZLYTISPENI-ZFORQUDYSA-N
InChi1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
SMILESO1[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)c2ccccc2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(=O)O
SMART[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C(O[H])C(O[H])=C3C(=O)C([H])=C(OC3=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.21967-41-9
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C038044
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, AKos Consulting & Solutions, Ambinter, ChemMol, Hangzhou APIChem Technology, Sigma-Aldrich, Therapeutic Targets Database, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   Yes
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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