NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundUrsolic acid
NPACT-IdNPACT01001
IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SynonymsPrunol;Malol;Urson;3beta-Hydroxyurs-12-en-28-oic acid;(3beta)-3-Hydroxyurs-12-en-28-oic acid
PubChem Id64945
ClassTerpenoids
In-vitro anticancer activtiy 8 cancer cell lines
In-Vivo anticancer activtiy Yes
TargetsBAK1 | CASP3 | CASP8 | PTPN1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyWCGUUGGRBIKTOS-GPOJBZKASA-N
InChi1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILESO[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@@](CC4)(CC[C@H]([C@@H]3C)C)C(=O)O)C)(CC2)C)(CC1)C)(C)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])(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.77-52-1
Structure
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Cross Refrence in other databases
Super Natural   000077521
CTD   C005466
HIT   C0018
NCI-60 GI50 data   77-52-1
Suppliers ABI Chem, AKos Consulting & Solutions, Ambinter, ChemExper Chemical Directory, ChemMol, EMD Biosciences, Hangzhou Trylead Chemical Technology, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, TimTec, Total TOSLab Building-Blocks, 
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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