NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundNeritaloside
NPACT-IdNPACT00811
IUPAC[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Synonyms-
PubChem Id289842
ClassSteroids
In-vitro anticancer activtiy 10 cancer cell lines
In-Vivo anticancer activtiy No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyUZQOZJNEDXAJEZ-WAIGGTDDSA-N
InChi1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16?,19-,20+,21+,22-,23+,25+,26?,27?,28?,29?,30+,31-,32+/m1/s
SMILESO[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OC)[C@H]3O)C)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C1=CC(=O)OC1)C
SMART[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@]3([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C5=C([H])C(=O)OC5([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]43O[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H]
CAS No.465-13-4;639-01-0
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C415147
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, Kingston Chemistry, 
Drug-Likeliness Filters Lipinski's rule of five   No
Ghose filter   No
Veber filter   No
Muegge Filter   Yes
Similarity SearchHuman metabolite databaseFDA approved drugs

 






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