NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundCucurbitacin A
NPACT-IdNPACT00448
IUPAC[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Synonyms-
PubChem Id5281315
ClassTerpenoids
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsJAK2 |   All | 
Properties Physical   Elemental  Topological
InChi KeyIHTCCHVMPGDDSL-IVNGUWCNSA-N
InChi1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
SMILESO[C@H]1[C@@H]([C@@]2([C@]([C@H]3[C@]([C@H]4C(=CC3)C(C(=O)[C@@H](O)C4)(C)C)(C(=O)C2)CO)(C1)C)C)[C@](O)(C)C(=O)/C=C/C(OC(=O)C)(C)C
SMART[H]OC([H])([H])[C@@]12C(=O)C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C1[C@@]2([H])C([H])([H])[C@]([H])(O[H])C(=O)[C@@]1(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C(=O)C([H])=C(/[H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.6040-19-3
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
HIT   -
NCI-60 GI50 data   6040-19-3
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

 






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