NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundGeniposide
NPACT-IdNPACT00604
IUPACmethyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-arboxylate
Synonyms(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem Id107848
ClassTerpenoids
In-vitro anticancer activtiy 3 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyIBFYXTRXDNAPMM-BVTMAQQCSA-N
InChi1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
SMILESO([C@@H]1OC=C([C@@H]2[C@H]1C(=CC2)CO)C(=O)OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
SMART[H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H])C(=O)OC([H])([H])[H]
CAS No.24512-63-8
Structure
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Cross Refrence in other databases
Super Natural   024512638
CTD   C007835
HIT   C0353
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Ambinter, ChemMol, ZINC, 
Drug-Likeliness Filters Lipinski's rule of five   Yes
Ghose filter   No
Veber filter   No
Muegge Filter   No
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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