1.0 2010-04-08 22:14:53 UTC 2025-11-19 02:28:56 UTC FDB020226 Isothymonin Isothymonin is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, isothymonin is considered to be a flavonoid lipid molecule. Isothymonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isothymonin can be found in common thyme and spearmint, which makes isothymonin a potential biomarker for the consumption of these food products. 4',5,8-Trihydroxy-3',6,7-trimethoxyflavone 5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone Isothymonin C18H16O8 360.3148 360.084517488 5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one isothymonin 99615-01-7 COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3 CSDGLNFYKPCMSZ-UHFFFAOYSA-N belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 6-O-methylated flavonoids 8-hydroxyflavonoids Alkyl aryl ethers Anisoles Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 6-methoxyflavonoid-skeleton 7-methoxyflavonoid-skeleton 8-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Pyran Pyranone Vinylogous acid Flavones and Flavonols logp 2.71 ALOGPS logs -3.68 ALOGPS solubility 7.56e-02 g/l ALOGPS melting_point Mp 228-231° logp 2.23 ChemAxon pka_strongest_acidic 8.8 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one ChemAxon average_mass 360.3148 ChemAxon mono_mass 360.084517488 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O ChemAxon formula C18H16O8 ChemAxon inchi InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3 ChemAxon inchikey CSDGLNFYKPCMSZ-UHFFFAOYSA-N ChemAxon polar_surface_area 114.68 ChemAxon refractivity 92.3 ChemAxon polarizability 35.78 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1309534 Specdb::MsMs 1309535 Specdb::MsMs 1309536 Specdb::MsMs 1424035 Specdb::MsMs 1424036 Specdb::MsMs 1424037 Specdb::MsMs 3606509 Specdb::MsMs 3606510 Specdb::MsMs 3606511 Specdb::MsMs 3606512 Specdb::MsMs 3606513 Common thyme Type 1 specific Thymus vulgaris 49992 Spearmint Type 1 specific Mentha spicata 29719 Anti-inflammatory 370 A substance that reduces or suppresses inflammation. Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. Cyclooxygenase-1 inhibitor 840 A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1. Cyclooxygenase-2 inhibitor 841 A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.