1.0 2010-04-08 22:09:30 UTC 2025-11-18 23:25:00 UTC FDB011161 Betavulgarin Betavulgarin, also known as 2'-hydroxy-5-methoxy-6,7-methylenedioxyisoflavone, is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, betavulgarin is considered to be a flavonoid lipid molecule. Betavulgarin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Betavulgarin can be found in chickpea, common beet, and red beetroot, which makes betavulgarin a potential biomarker for the consumption of these food products. 2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone Betavulgarin C17H12O6 312.2736 312.063388116 7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one betavulgarin 51068-94-1 COC1=C2OCOC2=CC2=C1C(=O)C(=CO2)C1=CC=CC=C1O InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3 NDVRQFZUJRMKKP-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 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Benzodioxoles Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Vinylogous ester Isoflavonoids Isoflavonoids hydroxyisoflavone isoflavones methoxyisoflavone logp 2.67 ALOGPS logs -3.45 ALOGPS solubility 1.11e-01 g/l ALOGPS melting_point Mp 162-163° (147-150°) logp 2.5 ChemAxon pka_strongest_acidic 8.66 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one ChemAxon average_mass 312.2736 ChemAxon mono_mass 312.063388116 ChemAxon smiles COC1=C2OCOC2=CC2=C1C(=O)C(=CO2)C1=CC=CC=C1O ChemAxon formula C17H12O6 ChemAxon inchi InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3 ChemAxon inchikey NDVRQFZUJRMKKP-UHFFFAOYSA-N ChemAxon polar_surface_area 74.22 ChemAxon refractivity 79.95 ChemAxon polarizability 30.73 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 75495 Specdb::MsMs 75496 Specdb::MsMs 75497 Specdb::MsMs 135144 Specdb::MsMs 135145 Specdb::MsMs 135146 Specdb::MsMs 3605191 Specdb::MsMs 3605192 Specdb::MsMs 3605193 Specdb::MsMs 3605194 Specdb::MsMs 3605195 Specdb::MsMs 3605196 Chickpea Type 1 specific Cicer arietinum 3827 Common beet Type 1 specific Beta vulgaris 161934 Red beetroot Type 1 specific Beta vulgaris var. rubra Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Phytoalexin 1223 A toxin made by a plant that acts against an organism attacking it.