NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundBerberine
NPACT-IdNPACT00319
IUPAC(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Synonymsberberine ;Berberin;Umbellatine ;Berberal;9,10-Dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetrahydroberbinium;Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-;
PubChem Id2353
ClassAlkaloids
In-vitro anticancer activity 5 cancer cell lines
In-Vivo anticancer activity No
TargetsBCL2 | BCL2L1 | BID | BIRC2 | CASP3 | CASP9 | CYCS | FASLG | MAPK1 | MAPK8 | PARP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyYBHILYKTIRIUTE-UHFFFAOYSA-N
InChi1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
SMILESO1c2cc3CC[n+]4c(c3cc2OC1)cc1c(c4)c(OC)c(OC)cc1
SMART[H]C1=C([H])C2=C([H])C3=[N+](C([H])=C2C(OC([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C31
CAS No.2086-83-1
Structure
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Cross Refrence in other databases
Super Natural   002086831
CTD   D001599
HIT   C0391
NCI-60 GI50 data   -
Suppliers ABI Chem, AKos Consulting & Solutions, Ambinter, ChemFrog, ChemMol, Hangzhou APIChem Technology, MolPort, MP Biomedicals, TimTec, Vitas-M Laboratory, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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