NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
Compoundacetylursolic acid
NPACT-IdNPACT01113
IUPAC-
SynonymsUrs-12-en-28-oic acid, 3-(acetyloxy)-, (3beta)-
PubChem Id25032406
ClassTerpenoids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyPHFUCJXOLZAQNH-MBBHOZISSA-N
InChi1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26?,29+,30-,31-,32+/m1/s1
SMILESO([C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)C3[C@@](CC4)(CC[C@H]([C@@H]3C)C)C(=O)O)C)(CC2)C)(CC1)C)(C)C)C(=O)C
SMART[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]
CAS No.7372-30-7
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C487051
HIT   -
NCI-60 GI50 data   -
Suppliers NA, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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