| Compound | Rutin |
| NPACT-Id | NPACT00930 |
| IUPAC | 2-(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 |
| Synonyms | Birutan; 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 Id | 5280805 |
| Class | Flavonoid |
| In-vitro anticancer activity | 5 cancer cell lines |
| In-Vivo anticancer activity | Yes |
| Targets | CCND1 | TNF | All | |
| Properties | Physical Elemental Topological |
| InChi Key | IKGXIBQEEMLURG-NVPNHPEKSA-N |
| InChi | 1S/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 |
| SMILES | O1[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
Download | 
|
| 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 Search | Human metabolite database | FDA approved drugs |