NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundBetulinic acid
NPACT-IdNPACT00333
IUPAC[(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
SynonymsMairin;Betulic acid
PubChem Id64971
ClassTerpenoids
In-vitro anticancer activity 9 cancer cell lines
In-Vivo anticancer activity Yes
TargetsBAX | BCL2 | birc5a | CCND1 | SP1 | SP3 | SP4 | VEGFA |   All | 
Properties Physical   Elemental  Topological
InChi KeyQGJZLNKBHJESQX-FZFNOLFKSA-N
InChi1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
SMILESO[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@@H]([C@@H]5[C@@](CC4)(CC[C@H]5C(=C)C)C(=O)O)CC3)C)(CC2)C)(CC1)C)(C)C
SMART[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[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.472-15-1
Structure
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Cross Refrence in other databases
Super Natural   000472151
CTD   C002070
HIT   -
NCI-60 GI50 data   472-15-1
Suppliers ABI Chem, Calbiochem, FINETECH, R&D Chemicals, Sigma-Aldrich, Therapeutic Targets Database, 
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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