NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundCucurbitacin J
NPACT-IdNPACT00454
IUPAC[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2R,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
Synonyms-
PubChem Id441819
ClassTerpenoids
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyFBGLZDYMEULGSX-IDZQOQCMSA-N
InChi1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1
SMILESO[C@H]1[C@@H]([C@@]2([C@]([C@H]3[C@@](C(=O)C2)([C@H]2C(=CC3)C(C(=O)C(=C2)O)(C)C)C)(C1)C)C)[C@](O)(C)C(=O)C[C@@H](O)C(O)(C)C
SMART[H]OC1=C([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])(C(=O)C([H])([H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C(=O)[C@@]23C([H])([H])[H])[C@@](C1=O)(C([H])([H])[H])C([H])([H])[H]
CAS No.5979-41-9
Structure
Download

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   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.