1.0 2010-04-08 22:15:29 UTC 2019-11-26 03:19:54 UTC FDB021114 Betavulgarin glucoside Isolated from Beta vulgaris (suger beet) infected with Rhizoctonia solani as a phytoalexin. Betavulgarin glucoside is found in root vegetables. Betavulgarin glucoside C23H22O11 474.4142 474.116211546 9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H-[1,3]dioxolo[4,5-g]chromen-8-one COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3 OJVQRMQOMTVQTL-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Isoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Benzodioxoles Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous esters 1-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzopyran Chromone Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Isoflavone Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous ester logp 0.78 ALOGPS logs -2.82 ALOGPS solubility 7.14e-01 g/l ALOGPS melting_point Mp 259-261° logp 0.23 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one ChemAxon average_mass 474.4142 ChemAxon mono_mass 474.116211546 ChemAxon smiles COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C23H22O11 ChemAxon inchi InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3 ChemAxon inchikey OJVQRMQOMTVQTL-UHFFFAOYSA-N ChemAxon polar_surface_area 153.37 ChemAxon refractivity 112.1 ChemAxon polarizability 45.35 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16745 Specdb::CMs 47182 Specdb::CMs 132197 Specdb::CMs 139931 Specdb::MsMs 302980 Specdb::MsMs 302981 Specdb::MsMs 302982 Specdb::MsMs 345829 Specdb::MsMs 345830 Specdb::MsMs 345831 Specdb::MsMs 2362523 Specdb::MsMs 2362524 Specdb::MsMs 2362525 Specdb::MsMs 2600612 Specdb::MsMs 2600613 Specdb::MsMs 2600614 HMDB41215 #<Reference:0x00007f093c0ab030> Root vegetables Unknown generic