1.0 2016-09-30 23:20:07 UTC 2020-04-22 15:16:50 UTC BMDB0006083 BMDB06083 Troxerutin Trioxyethylrutin Vitamin P4 Flavonoid 3',4',7-Tri-O-(b-hydroxyethyl)rutoside 3',4',7-Tris(hydroxyethyl)rutin 3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside 3-[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-flavone 3-[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-flavone Factor p-zyma Posorutin Rufen-P4 Ruven THR TriHER Tris(hydroxyethyl)rutin Tris(hydroxyethyl)rutoside Tris-O-(2-hydroxyethyl)rutin Tris-O-(b-hydroxyethyl)rutoside Troxerutine Vastribil Veinamitol Veniten Venoruton P4 Z 6000 Venorutin Venotrulan trox 3',4',7-Tris(O-(2- hydroxyethyl))rutin Troxerutin-ratiopharm Oxerutin Veno SL Paroven Relvene Rhéoflux 3',4',7-Trihydroxyethylrutin Teboven Troxérutine mazal Veniten retard Venoruton Troxeven C33H42O19 742.6752 742.232029162 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-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 ruven 7085-55-4 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 IYVFNTXFRYQLRP-VVSTWUKXSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-3-O-glycosides 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Disaccharide Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid Aromatic heteropolycyclic compounds Solid melting_point 181 °C logp -0.55 ALOGPS logs -2.72 ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 8.34 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-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 ChemAxon average_mass 742.6752 ChemAxon mono_mass 742.232029162 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C33H42O19 ChemAxon inchi InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1 ChemAxon inchikey IYVFNTXFRYQLRP-VVSTWUKXSA-N ChemAxon polar_surface_area 293.21 ChemAxon refractivity 172.47 ChemAxon polarizability 73.12 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 150120 Specdb::NmrOneD 150121 Specdb::NmrOneD 150122 Specdb::NmrOneD 150123 Specdb::NmrOneD 150124 Specdb::NmrOneD 150125 Specdb::NmrOneD 150126 Specdb::NmrOneD 150127 Specdb::NmrOneD 150128 Specdb::NmrOneD 150129 Specdb::NmrOneD 150130 Specdb::NmrOneD 150131 Specdb::NmrOneD 150132 Specdb::NmrOneD 150133 Specdb::NmrOneD 150134 Specdb::NmrOneD 150135 Specdb::NmrOneD 150136 Specdb::NmrOneD 150137 Specdb::NmrOneD 150138 Specdb::NmrOneD 150139 Specdb::MsMs 95844 Specdb::MsMs 95845 Specdb::MsMs 95846 Specdb::MsMs 160194 Specdb::MsMs 160195 Specdb::MsMs 160196 Specdb::MsMs 2420820 Specdb::MsMs 2420821 Specdb::MsMs 2420822 Specdb::MsMs 2544388 Specdb::MsMs 2544389 Specdb::MsMs 2544390 Specdb::CMs 772097 Specdb::CMs 772098 Specdb::CMs 772099 Specdb::CMs 772100 Specdb::CMs 772101 Specdb::CMs 772102 Specdb::CMs 772103 Specdb::CMs 772104 Specdb::CMs 772105 Specdb::CMs 772106 Specdb::CMs 772107 Specdb::CMs 772108 Specdb::CMs 772109 Specdb::CMs 772110 Specdb::CMs 772111 Specdb::CMs 772112 Specdb::CMs 772113 Specdb::CMs 772114 Specdb::CMs 772115 Specdb::CMs 772116 Specdb::CMs 772117 Specdb::CMs 772118 Specdb::CMs 772119 Specdb::CMs 772120 Specdb::CMs 772121 FDB001254 4589027 5486699 DB13124 Troxerutin Courbat, P.; Uhlmann, G.; Guerne, R. Product of the b-hydroxyethylation of rutoside. II. Identification of the major constituents by ultraviolet spectrophotometry. Helvetica Chimica Acta (1966), 49(4), 1420-4.