NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundHesperidin
NPACT-IdNPACT00660
IUPAC(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SynonymsCirantin;Hesperidoside;Hesper bitabs;Hesperetin-rutinosid
PubChem Id10621
ClassFlavonoid
In-vitro anticancer activity 4 cancer cell lines
In-Vivo anticancer activity Yes
TargetsODC1 |   All | 
Properties Physical   Elemental  Topological
InChi KeyQUQPHWDTPGMPEX-QJBIFVCTSA-N
InChi1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILESO1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1cc2O[C@@H](CC(=O)c2c(O)c1)c1cc(O)c(OC)cc1)CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
SMART[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])[C@@]1([H])OC2=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[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.520-26-3
Structure
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Cross Refrence in other databases
Super Natural   000520263
CTD   D006569
HIT   C0338
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, ChemExper Chemical Directory, MolPort, R&D Chemicals, Selleck Chemicals, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, 
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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