NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundOleanolic acid
NPACT-IdNPACT00831
IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SynonymsCaryophyllin;Astrantiagenin C;Giganteumgenin C;Virgaureagenin B
PubChem Id10494
ClassTerpenoids
In-vitro anticancer activity 9 cancer cell lines
In-Vivo anticancer activity No
TargetsCASP3 | CASP8 | ICAM1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyMIJYXULNPSFWEK-GTOFXWBISA-N
InChi1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILESO[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@@](CC4)(CCC(C3)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(C)C
SMART[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])[H])C([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])(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.508-02-1
Structure
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Cross Refrence in other databases
Super Natural   000508021
CTD   D009828
HIT   C0577
NCI-60 GI50 data   -
Suppliers ABBLIS Chemicals, ABI Chem, Ambinter, ChemMol, FINETECH, Hangzhou APIChem Technology, MolPort, R&D Chemicals, Sigma-Aldrich, Therapeutic Targets Database, TimTec, 
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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