NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundGlycyrrhizic acid
NPACT-IdNPACT00630
IUPAC(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SynonymsGlycyrrhizinic acid;glycyrrhizin;Glycyrrizin;Glycyron;Glycyrrhetinic acid glycoside;18-beta-Glycyrrhizic acid;Liquorice
PubChem Id14982
ClassTerpenoids
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyLPLVUJXQOOQHMX-QWBHMCJMSA-N
InChi1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,5
SMILESO([C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3=O)[C@H]3[C@@](CC4)(CC[C@](C3)(C)C(=O)O)C)C)(CC2)C)(CC1)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(=O)O)C(=O)O
SMART[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C(=O)C([H])=C6[C@]7([H])C([H])([H])[C@](C(=O)O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
CAS No.1405-86-3
Structure
Download

Cross Refrence in other databases
Super Natural   001405863
CTD   D019695
HIT   C0267
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, ChemMol, FINETECH, IS Chemical Technology, Selleck Chemicals, TCI (Tokyo Chemical Industry), 
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.