NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compound2-alpha-hydroxyursolic acid
NPACT-IdNPACT00097
IUPAC(1S,4aS,6bR,10R,12aR)-10,11-dihydroxy-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
Synonyms(3aR,4S,6R,8S,9S,10R,11aS)-8,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxododecahydro-6,9-epoxycyclodeca[b]furan-4-yl rel-2-methylpropanoate
PubChem Id5318379
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNFKB1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyHFGSQOYIOKBQOW-FTWTUFLOSA-N
InChi1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17?,18-,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(=CC3)[C@@H]3[C@@](CC4)(CC[C@H]([C@@H]3C)C)C(=O)O)C)(CC2)C)(C[C@H]1O)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])(O[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.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
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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