NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundBullatacinone
NPACT-IdNPACT00356
IUPAC(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,8R,9S)-1,8,9-trihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Synonyms-
PubChem Id441557
ClassPolyketides
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNOX1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyKGGVWMAPBXIMEM-ZRTAFWODSA-N
InChi1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1
SMILESO1[C@@H]([C@@H]2O[C@H](CC2)[C@@H](O)CCCCCCCCCC)CC[C@@H]1[C@H](O)CCCCCCCCCC[C@H]1OC(=O)[C@@H](C1)CC(=O)C
SMART[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])C1([H])[H]
CAS No.123012-00-0
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   C061021
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.