NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
CompoundRutin
NPACT-IdNPACT00930
IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(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]oxychromen-4-one
SynonymsBirutan; Sophorin; Eldrin; Quercetin 3-rutinoside; Rutin trihydrate; Bioflavonoid; 3-Rhamnoglucosylquercetin; Phytomelin; Quercetin rhamnoglucosine; Globularicitrin; Ilixanthin; Myrticolorin; Paliuroside; Violaquercitrin; Osyritrin; Rutabion; Tanrutin; Venoruton; Globulariacitrin; Melin; Rutinion acid; Vitamin P
PubChem Id5280805
ClassFlavonoid
In-vitro anticancer activity 5 cancer cell lines
In-Vivo anticancer activity Yes
TargetsCCND1 | TNF |   All | 
Properties Physical   Elemental  Topological
InChi KeyIKGXIBQEEMLURG-NVPNHPEKSA-N
InChi1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILESO1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1c(oc2c(c1=O)c(O)cc(O)c2)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([H])C(O[H])=C2C(=O)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(OC2=C1[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1[H]
CAS No.153-18-4
Structure
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Cross Refrence in other databases
Super Natural   000153184
CTD   D012431
HIT   C0514
NCI-60 GI50 data   -
Suppliers ABI Chem, Ambinter, ChemMol, NIH Clinical Collection, R&D Chemicals, 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

 






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