NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundThymoquinone
NPACT-IdNPACT00976
IUPAC2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Synonymsp-Cymene-2,5-dione;p-Mentha-3,6-diene-2,5-dione;490-91-5;2-Isopropyl-5-methylbenzo-1,4-quinone
PubChem Id10281
ClassSimple aromatic natural products
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity Yes
TargetsBCL2 | CDKN1A | TP53 |   All | 
Properties Physical   Elemental  Topological
InChi KeyKEQHJBNSCLWCAE-UHFFFAOYSA-N
InChi1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILESO=C1C(=CC(=O)C(=C1)C)C(C)C
SMART[H]C1=C(C(=O)C([H])=C(C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.490-91-5
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   C003466
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, AKos Consulting & Solutions, Ambinter, ChemExper Chemical Directory, ChemFrog, Chemical Synthesis Database, IS Chemical Technology, MolPort, MP Biomedicals, Oakwood Products, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   Yes
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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