NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundButein
NPACT-IdNPACT00360
IUPAC1-butylsulfanyl-4-methylbenzene
Synonyms2',3,4,4'-Tetrahydroxychalcone; 2',4',3,4-Tetrahydroxychalcone; 487-52-5, 3,4,2',4'-Tetrahydroxychalcone 1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one ;Chalcone, 2',3,4,4'-tetrahydroxy- (7CI,8CI); Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihydroxyphenyl)- ;2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-
PubChem Id5281222
ClassFlavonoid
In-vitro anticancer activity 5 cancer cell lines
In-Vivo anticancer activity Yes
TargetsBAX | BCL2 | CASP3 | CASP8 | CASP9 | CCND1 | CCND2 | CCNE1 | CDK2 | CDK4 | CDK6 | CDKN1A | CDKN1B | CHUK | GRB2 | IL6 | JUN | MAPK1 | MAPK8 | MMP7 | MMP9 | NFKB1 | NFKBIA | NOS2 | PARP1 | PLAU | PTK2 | RHOA | ROCK1 | SOS1 | TNF | VEGFA |   All | 
Properties Physical   Elemental  Topological
InChi KeyAYMYWHCQALZEGT-ORCRQEGFSA-N
InChi1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
SMILESOc1c(C(=O)/C=C/c2cc(O)c(O)cc2)ccc(O)c1
SMART[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C(=O)C([H])=C(/[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]
CAS No.487-52-5
Structure
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Cross Refrence in other databases
Super Natural   000487525
CTD   C040918
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, Calbiochem, ChemMol, MolPort, R&D Chemicals, Sigma-Aldrich, 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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