NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundLicochalcone A
NPACT-IdNPACT00710
IUPAC(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone;2-Propen-1-one, 3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-,(E)-;LICOAGROCHACONE A;Licochalcone-A, Synthetic
PubChem Id5318998
ClassFlavonoid
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity Yes
TargetsBAX | BCL2 | CASP3 | COX-2 | CTNNBIP1 | CycA | CycB | MDM2 | MMP9 | NFKBIA | NOS2 | PARP1 | RB1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyKAZSKMJFUPEHHW-DHZHZOJOSA-N
InChi1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
SMILESOc1c(C(C)(C)C=C)cc(c(OC)c1)/C=C/C(=O)c1ccc(O)cc1
SMART[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)C([H])=C(/[H])C1=C([H])C(=C(O[H])C([H])=C1OC([H])([H])[H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]
CAS No.58749-22-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C070840
HIT   C0135
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, Calbiochem, ChemMol, Therapeutic Targets Database, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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