NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCnicin
NPACT-IdNPACT00435
IUPAC-
SynonymsCentaurin; Cynisin
PubChem Id6475844
ClassTerpenoids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsBECN1 | CASP3 | NFKB1 | PIM2 |   All | 
Properties Physical   Elemental  Topological
InChi KeyZTDFZLVUIVPZDU-HBVQLSENSA-N
InChi1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5?,14-8-/t15?,16-,17+,18+/m0/s1
SMILESO1[C@H]2[C@@H]([C@@H](OC(=O)C(=C)[C@H](O)CO)CC(=CCCC(=C2)CO)C)C(=C)C1=O
SMART[H]OC([H])([H])C1=C([H])[C@@]2([H])OC(=O)C(=C(/[H])[H])[C@]2([H])[C@@]([H])(OC(=O)C(=C([H])[H])[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])C(=C([H])C([H])([H])C1([H])[H])C([H])([H])[H]
CAS No.24394-09-0
Structure
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Cross Refrence in other databases
Super Natural   024394090
CTD   C012849
HIT   C0190
NCI-60 GI50 data   -
Suppliers ABI Chem, 
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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