NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
Compound[3-O-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl echinocistycacid]
NPACT-IdNPACT01563
IUPAC-
Synonyms-
PubChem Id-
ClassSaponin
In-vitro anticancer activity 1 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyYCIBWFKSAZNJMF-VSSXTXEESA-N
InChi1S/C47H76O17/c1-21-30(51)36(63-38-34(55)33(54)32(53)25(19-48)61-38)35(56)39(60-21)64-37-31(52)24(49)20-59-40(37)62-29-12-13-44(6)26(43(29,4)5)11-14-45(7)27(44)10-9-22-23-17-42(2,3)15-16-47(23,41(57)58)28(50)18-46(22,45)8/h9,21,23-40,48-56H,10-20H2,1-8H3,(
SMILESC1C[C@@H](C(C2[C@]1(C1[C@@](CC2)([C@]2(C(=CC1)C1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)C)OC1OC[C@H]([C@H]([C@@H]1OC1O[C@@H]([C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C)O)O
SMART[#6][C@H]1OC(O[C@H]2[C@H](O)[C@H](O)COC2O[C@H]2CC[C@@]3([#6])C(CC[C@]4([#6])C3CC=C3C5C[C@]([#6])([#6])CC[C@@]5([C@H](O)C[C@@]43[#6])C(O)=O)[C@]2([#6])[#6])[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
CAS No.-
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   -
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.