1.0 2010-04-08 22:10:01 UTC 2025-11-18 23:34:31 UTC FDB012168 Scopolin Scopolin is a member of the class of compounds known as coumarin glycosides. Coumarin glycosides are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Scopolin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Scopolin can be found in a number of food items such as sweet potato, oat, wild celery, and potato, which makes scopolin a potential biomarker for the consumption of these food products. Scopolin is a glucoside of scopoletin formed by the action of the enzyme scopoletin glucosyltransferase . Murrayin Scopoletin 7-glucoside Scopolin Scopoloside C16H18O9 354.3087 354.095082174 6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one 531-44-2 COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 SGTCGCCQZOUMJJ-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Coumarin glycosides Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Alkyl aryl ethers Anisoles Heteroaromatic compounds Hexoses Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin o-glycoside Coumarin-7-o-glycoside Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol a small molecule logp -0.56 ALOGPS logs -1.80 ALOGPS solubility 5.61e+00 g/l ALOGPS melting_point Mp 217-219° logp -0.95 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one ChemAxon average_mass 354.3087 ChemAxon mono_mass 354.095082174 ChemAxon smiles COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C16H18O9 ChemAxon inchi InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 ChemAxon inchikey SGTCGCCQZOUMJJ-UHFFFAOYSA-N ChemAxon polar_surface_area 134.91 ChemAxon refractivity 82.14 ChemAxon polarizability 33.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48375 Specdb::MsMs 48376 Specdb::MsMs 48377 Specdb::MsMs 112599 Specdb::MsMs 112600 Specdb::MsMs 112601 Specdb::MsMs 3605308 Specdb::MsMs 3605309 Specdb::MsMs 3605310 Specdb::MsMs 3605311 Specdb::MsMs 3605312 Specdb::MsMs 3605313 16065 Oat Type 1 specific Avena sativa 4498 Potato Type 1 specific Solanum tuberosum 4113 Roman camomile Type 1 specific Chamaemelum nobile 99037 Sweet potato Type 1 specific Ipomoea batatas 4120 Wild celery Type 1 specific Apium graveolens 4045 Anti cholinergic 183 Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons. Broncho elaxant 740 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Central nervous system depressant 812 A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.