NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundBarbaloin
NPACT-IdNPACT00313
IUPACbenzaldehyde
Synonymsaloin;Barbaloin;Aloin, Barbaloin;Aloin A[MeSH: aloin A]
PubChem Id12305761
ClassPolycyclic aromatic natural products
In-vitro anticancer activtiy 2 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyAFHJQYHRLPMKHU-OSYMLPPYSA-N
InChi1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
SMILESO1[C@@H]([C@@H]2c3c(C(=O)c4c2cccc4O)c(O)cc(c3)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
SMART[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(O[H])C([H])=C(C([H])=C1[C@@]2([H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])O[H]
CAS No.1415-73-2
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C045601
HIT   -
NCI-60 GI50 data   -
Suppliers Amadis Chemical, Ambinter, Selleck Chemicals, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   Yes
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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