NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederacolchisides A
NPACT-IdNPACT00645
IUPAC-
Synonyms-
PubChem Id482159
ClassSaponin
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyYADGZOSBSVGMPD-AINJXWRASA-N
InChi1S/C47H76O17/c1-22-30(51)32(53)34(55)38(60-22)63-36-26(19-48)61-39(35(56)33(36)54)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H
SMILESO([C@@H]1[C@]([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)(CO)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])CO)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   C412406
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.