NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundChaparrinone
NPACT-IdNPACT00415
IUPAC-
Synonyms(1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dione
PubChem Id73154
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyVLYMLZRDCSQUQF-RZUZYEBMSA-N
InChi1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
SMILESO1[C@]2(O)[C@H]3[C@@]4([C@H]([C@H]([C@H]2O)C)CC(=O)O[C@@H]4C[C@@H]2[C@@]3([C@H](O)C(=O)C=C2C)C)C1
SMART[H]O[C@]1([H])C(=O)C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]3([H])OC(=O)C([H])([H])[C@@]4([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]5(O[H])OC([H])([H])[C@]34[C@@]5([H])[C@@]12C([H])([H])[H]
CAS No.22611-34-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C024966
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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