NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundHederacolchisides A1
NPACT-IdNPACT00646
IUPAC-
Synonyms-
PubChem Id482160
ClassSaponin
In-vitro anticancer activity 3 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyCMPXQQJQDODIKN-LPJDNSPBSA-N
InChi1S/C47H76O16/c1-22-30(50)32(52)34(54)38(59-22)62-36-26(20-48)60-39(35(55)33(36)53)63-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,5
SMILESO([C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@H]3[C@@](CC4)(CCC(C3)(C)C)C(=O)O)C)(CC2)C)(CC1)C)(C)C)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)[C@H](O)[C@H]1O)CO
SMART[#6][C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4([#6])[C@@H](CC[C@]5([#6])[C@@H]4CC=C4[C@@H]6C[C@@]([#6])([#6])CC[C@@]6(CC[C@@]54[#6])C(O)=O)[C@]3([#6])[#6])O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C467827
HIT   -
NCI-60 GI50 data   -
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.