NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundCucurbitacin E
NPACT-IdNPACT00451
IUPAC17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Synonymsalpha-Elaterine
PubChem Id5353547
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyNDYMQXYDSVBNLL-OUKQBFOZSA-N
InChi1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+
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/C(OC(=O)C)(C)C
SMART[H]OC1=C([H])[C@@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@@]2(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])C([H])([H])[C@]32C([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])C([H])([H])[H])[C@@](C1=O)(C([H])([H])[H])C([H])([H])[H]
CAS No.18444-66-1
Structure
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Cross Refrence in other databases
Super Natural   018444661
CTD   C102326
HIT   -
NCI-60 GI50 data   18444-66-1
Suppliers AAA Chemistry, ABI Chem, Ambinter, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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