NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundMesaconitin
NPACT-IdNPACT00769
IUPAC-
SynonymsAconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-
PubChem Id17679
ClassFlavonoid
In-vitro anticancer activity 2 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyXUHJBXVYNBQQBD-BLQFUFGUSA-N
InChi1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19?,20?,21-,22?,23?,24-,25-,26?,27?,28+,30?,31-,32?,
SMILESO([C@@]12[C@@H]3[C@H]4N(C[C@]5([C@H]([C@]4([C@H]4[C@@H]1[C@H](OC(=O)c1ccccc1)[C@](O)(C4)[C@@H](OC)[C@H]2O)[C@@H](OC)C[C@H]5O)[C@H]3OC)COC)C)C(=O)C
SMART[H]O[C@]1([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]23[C@]4([H])[N@@](C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])OC([H])([H])[H])[C@@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])[C@]1(OC(=O)C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@](O[H])(C([H])([H])[C@@]32[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])O[H]
CAS No.2752-64-9
Structure
Download

Cross Refrence in other databases
Super Natural   -
CTD   C019470
HIT   -
NCI-60 GI50 data   -
Suppliers ABI Chem, ChemMol, 
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.