NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundHederagenin 3-O-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside
NPACT-IdNPACT00656
IUPAC-
Synonyms-
PubChem Id-
ClassSaponin
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity Yes
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeySIODHFCSFUFHJP-VUGDFOROSA-N
InChi1S/C40H64O13/c1-35(2)13-15-40(34(47)48)16-14-37(4)20(21(40)17-35)7-8-24-36(3)11-10-26(39(6,49)25(36)9-12-38(24,37)5)53-32-30(45)28(43)23(19-50-32)52-33-31(46)29(44)27(42)22(18-41)51-33/h7,21-33,41-46,49H,8-19H2,1-6H3,(H,47,48)/t21-,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)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
SMART[#6][C@]1([#6])CC[C@@]2(CC[C@]3([#6])C(=CC[C@H]4[C@@]5([#6])CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6O)[C@@]([#6])(O)[C@@H]5CC[C@@]34[#6])[C@H]2C1)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.