NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside
NPACT-IdNPACT00654
IUPAC-
Synonyms-
PubChem Id-
ClassSaponin
In-vitro anticancer activtiy 4 cancer cell lines
In-Vivo anticancer activtiy Yes
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyYDIVEUDWEUCRME-GLYZPCLLSA-N
InChi1S/C40H64O12/c1-20-27(42)30(29(44)32(45)50-20)52-31-28(43)23(41)19-49-33(31)51-26-11-12-36(4)24-9-8-21-22-18-35(2,3)14-16-40(22,34(46)47)17-15-37(21,5)38(24,6)13-10-25(36)39(26,7)48/h8,20,22-33,41-45,48H,9-19H2,1-7H3,(H,46,47)/t20-,22-,23+,24+,25-,26+,27+
SMILESC1C[C@@H]([C@@]([C@H]2[C@]1([C@H]1[C@@](CC2)([C@]2(C(=CC1)[C@@H]1[C@](CC2)(C(=O)O)CCC(C1)(C)C)C)C)C)(C)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)C)O)O)O
SMART[#6][C@H]1O[C@@H](O)[C@H](O)C(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3([#6])[C@@H](CC[C@]4([#6])[C@H]3CC=C3[C@H]5C[C@@]([#6])([#6])CC[C@@]5(CC[C@@]43[#6])C(O)=O)[C@]2([#6])O)[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.