NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
a
CompoundNeoeriocitrin
NPACT-IdNPACT00808
IUPAC(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
Synonymseriodictyol-7-neohesperidoside;Eriodictyol 7-O-neohesperidoside
PubChem Id114627
ClassFlavonoid
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity No
TargetsNo targets found
Properties Physical   Elemental  Topological
InChi KeyOBKKEZLIABHSGY-DOYQYKRZSA-N
InChi1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILESO([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2O[C@@H](CC(=O)c2c(O)c1)c1cc(O)c(O)cc1)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
SMART[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C([H])C(O[H])=C2C(=O)C1([H])[H]
CAS No.13241-32-2
Structure
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Cross Refrence in other databases
Super Natural   -
CTD   C553460
HIT   -
NCI-60 GI50 data   -
Suppliers AAA Chemistry, ABI Chem, R&D Chemicals, Sigma-Aldrich, 
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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