NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundIxocarpalactone A
NPACT-IdNPACT00686
IUPAC-
Synonyms-
PubChem Id327287
ClassSteroids
In-vitro anticancer activtiy 7 cancer cell lines
In-Vivo anticancer activtiy No
TargetsE2F1 | TFDP1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyPHBPDHFIJFLEGD-UHFFFAOYSA-N
InChi1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3
SMILESO1[C@@]23[C@]([C@@H]4[C@@H]([C@H]5[C@@]([C@@H]([C@H](O)C5)[C@@](O)([C@@H](O)[C@@H]5OC(=O)[C@@H]([C@H]5C)C)C)(CC4)C)C[C@@H]12)(C)C(=O)C=C[C@@H]3O
SMART[H]O[C@@]([H])([C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
CAS No.71801-45-1
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C516621
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   Yes
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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