NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundVinblastine
NPACT-IdNPACT01005
IUPACVincaleukoblastine
SynonymsVincaleukoblastine;vinblastine;Vincaleucoblastine
PubChem Id241903
ClassAlkaloids
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsCASP3 | CDKN1A | JUN |   All | 
Properties Physical   Elemental  Topological
InChi KeyJXLYSJRDGCGARV-XQKSVPLYSA-N
InChi1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-
SMILESO([C@@H]1[C@]2([C@@H]3N(CC[C@@]43[C@@H](N(c3c4cc(c(OC)c3)[C@]3(C[C@H]4C[C@](O)(CN(C4)CCc4c3[nH]c3c4cccc3)CC)C(=O)OC)C)[C@@]1(O)C(=O)OC)CC=C2)CC)C(=O)C
SMART[H]O[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])[N@]2C([H])([H])[C@]([H])(C1([H])[H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C1=C(C3=C([H])C([H])=C([H])C([H])=C3N1[H])C([H])([H])C2([H])[H])C1=C(OC([H])([H])[H])C([H])=C2N(C([H])([H])[H])[C@]3([H])[C@@]4(C2=C1[H])C([H])([H])C([H])([H])[N@]1C([H])([H])C([H])=C([H])[C@](C([H])([H])C([H])([H])[H])([C@@]41[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(O[H])C(=O)OC([H])([H])[H]
CAS No.865-21-4
Structure
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Cross Refrence in other databases
Super Natural   000865214
CTD   D014747
HIT   C0491
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, 
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.