NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundBruceantin
NPACT-IdNPACT00344
IUPAC-
Synonyms-
PubChem Id6434323
ClassTerpenoids
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNFKB1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyIRQXZTBHNKVIRL-XCDCPSHVSA-N
InChi1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28+/m0/s1
SMILESO1[C@@]2([C@@H]3[C@@]4([C@H]([C@]5([C@@H](C[C@@H]4OC(=O)[C@H]3OC(=O)/C=C(/C(C)C)C)C(=C(O)C(=O)C5)C)C)[C@H](O)[C@@H]2O)C1)C(=O)OC
SMART[#6]OC(=O)[C@]12OC[C@]34[C@H](C[C@H]5C([#6])=C(O)C(=O)C[C@@]5([#6])[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@@H](OC(=O)C=C(/[#6])[C@@H]([#6])[#6])[C@H]24
CAS No.41451-75-6
Structure
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Cross Refrence in other databases
Super Natural   041451756
CTD   C002550
HIT   -
NCI-60 GI50 data   41451-75-6
Suppliers NA, 
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.