NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin 3-O-{O-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside}
NPACT-IdNPACT00651
IUPAC-
Synonyms-
PubChem Id-
ClassTerpenoids
In-vitro anticancer activtiy 1 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyWZFIBZBDECETBI-WWEYFOQUSA-N
InChi1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24+,25-,26-,27+,28+
SMILESC1C[C@@H]([C@@]([C@H]2[C@]1([C@@H]1[C@](CC2)([O]2(C(=CC1)[C@@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O)C)C)C)(C)CO)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO
SMART[H][C@]12C[C@@]([#6])([#6])CC[C@@]1(CC[C@]1([#6])C2=CC[C@]2([H])[C@@]3([#6])CC[C@H](O[C@H]4OC[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@]([#6])(CO)[C@]3([H])CC[C@]12[#6])C(O)=O
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.