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Chemical Molecules
Molecule Details
| Molecule ID | MOL4 | ||
| Compound Name | Rutin | ||
| ⤓Download 2D Structure File | ⤓Download 3D Structure File | View Structure Image |
Structure Image
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Primary Details
| Compound Name | Rutin |
| Synonym Name | 153-18-4, rutoside, Phytomelin, and Birutan |
| CAS ID | 153-18-4 |
| IUPAC Name | 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 |
| Molecular Formula | C27H30O16 |
| Chemical Safety | Irritant |
| External Database ID |
5280805 |
| Inchi | 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 |
| INCHI Key | IKGXIBQEEMLURG-NVPNHPEKSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| Molecule Type | Natural |
| Group | Phytochemicals |
| Sub-Group 1 | Terpenoids (Isoprenoids) |
| Sub-Group 2 | Triterpenoid |
| Sub-Group 3 | Saponins, Oleanolic acid, Betulinic acid, Moronic acid etc. |
| Sub-Group 4 | - |
| Sub-Group 5 | - |
| Description |
Rutin, also known as a rutinoside, is a compound derived from quercetin, where the hydroxy group at position C-3 is substituted with glucose and rhamnose sugar groups. It serves as both a metabolite and an antioxidant. Rutin is classified as a disaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone, and a rutinoside. |
Chemical & Physical Properties
| Molecular Weight | 610.5 g/mol |
| LogP (Octanol-Water) | -0.763 |
| Hydrogen Donor Count | 10 |
| Bond Acceptor Count | 16 |
| Rotable Bond Count | 6 |
| Topological Surface Area | 266 Ų |
| Heavy Atom Count | 43 |
| Melting Point | 1 |
| Boiling Point | 1 |
| Water Solubility | 1 |
| Henry's Law Constant | 1 |
| pKa Dissociation Constant | 1 |
| Vapour Pressure | 1 |
| Molecule Density | 0.96 |
| Molecule Stability | 1 |
| Kovats retention Index | 1 |
| Physical Description |
xyz |
Spectra Information
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Spectra Type : IR Spectra Spectra Name : FIIR Spectra Spectra Text : spectra Spectra Reference : NA |
Biological Activities
| Activity Name | anti-inflammatory, antibacterial, antivirus, antitumor |
| Molecule Target | multiple cellular targets |
| Comment |
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| References |
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res, 2021, 49(W1):W5-W14. PMID:33893803 |
Other Details
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Title : xyz Description : xyz |