NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin 3-O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside
NPACT-IdNPACT00657
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 KeyPJVJTSCOBSACOF-IYVPFPCHSA-N
InChi1S/C52H82O22/c1-21(2)23-10-15-52(47(64)65)17-16-49(5)24(31(23)52)8-9-28-48(4)13-12-30(51(7,66)29(48)11-14-50(28,49)6)71-46-42(33(57)25(55)20-67-46)74-45-39(63)41(32(56)22(3)68-45)73-44-38(62)36(60)40(27(19-54)70-44)72-43-37(61)35(59)34(58)26(18-53)69-43/h
SMILESC1C[C@@H]([C@@]([C@H]2[C@]1([C@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@H](CC[C@@]1(CC2)C(=O)O)C(=C)C)C)C)C)(C)O)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO)CO)O)C)O)O
SMART[#6][C@@H]1O[C@@H](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]5[C@@H](CC[C@@]5(CC[C@@]43[#6])C(O)=O)C([#6])=C)[C@]2([#6])O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[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.