NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundChaparrin
NPACT-IdNPACT00414
IUPAC-
SynonymsChaparrin triacetate
PubChem Id280691
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNPQJJHOPXSNUKW-UHFFFAOYSA-N
InChi1S/C26H34O10/c1-11-7-18(33-13(3)27)22(35-15(5)29)24(6)16(11)8-19-25-10-32-26(31,23(24)25)21(34-14(4)28)12(2)17(25)9-20(30)36-19/h7,12,16-19,21-23,31H,8-10H2,1-6H3
SMILESO1[C@]2(O)[C@@H]3[C@@]4([C@@H]([C@H]([C@@H]2OC(=O)C)C)CC(=O)O[C@@H]4C[C@@H]2[C@]3([C@@H](OC(=O)C)[C@H](OC(=O)C)C=C2C)C)C1
SMART[H]O[C@@]12OC([H])([H])[C@]34[C@]1([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H]
CAS No.4616-50-6
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C052512
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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