NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundGinsenoside Re
NPACT-IdNPACT00619
IUPAC(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13S,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SynonymsPanaxoside RE;Ginsenoside B2;Chikusetsusaponin Ivc
PubChem Id73149
ClassSaponin
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsFOS |   All | 
Properties Physical   Elemental  Topological
InChi KeyPWAOOJDMFUQOKB-QVPADXGFSA-N
InChi1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9
SMILESO([C@@H]1[C@@H]2[C@@]([C@@H]3[C@]([C@]4([C@H]([C@H](CC4)[C@@](O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO)(CCC=C(C)C)C)[C@H](O)C3)C)(C1)C)(CC[C@H](O)C2(C)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)CO
SMART[#6][C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3([#6])[C@H](C[C@@H](O)C4[C@H](CC[C@@]34[#6])[C@]([#6])(CCC=C([#6])[#6])O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@]3([#6])CC[C@H](O)[C@@]([#6])([#6])[C@H]23)[C@H](O)[C@H](O)[C@H]1O
CAS No.52286-59-6
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C049864
HIT   C0173
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, ChemMol, Kingston Chemistry, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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