Rutoside trihydrateProduct ingredient for Rutin
- Name
- Rutoside trihydrate
- Drug Entry
- Rutin
A flavonol glycoside found in many plants, including buckwheat; tobacco; forsythia; hydrangea; viola, etc. It has been used therapeutically to decrease capillary fragility.
- Accession Number
- DBSALT003159
- Structure
Structure for Rutoside trihydrate (DBSALT003159)
- Synonyms
- Rutin hydrate / Rutin trihydrate
- UNII
- RF4N03853G
- CAS Number
- 250249-75-3
- Weight
- Average: 700.596
Monoisotopic: 700.206208308 - Chemical Formula
- C27H40O21
- InChI Key
- NLLBWFFSGHKUSY-JPRRWYCFSA-N
- InChI
- InChI=1S/C27H30O16.3H2O/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;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1
- 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]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one trihydrate
- SMILES
- O.O.O.C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- External Links
- ChemSpider
- 17345943
- Predicted Properties
Property Value Source logP -0.87 Chemaxon pKa (Strongest Acidic) 6.37 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 265.52 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 140.15 m3·mol-1 Chemaxon Polarizability 57.68 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon