NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHederagenin 3-O-{O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside}
NPACT-IdNPACT00649
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 KeyKEOITPILCOILGM-FNXIQRSCSA-N
InChi1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-
SMILESC1C[C@@H]([C@@]([C@H]2[C@@]1([C@@H]1[C@](CC2)([C@]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[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O
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](O)[C@H]4O[C@H]4O[C@@H]([#6])[C@H](O)[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.