1.0 2010-04-08 22:09:45 UTC 2025-11-18 23:30:00 UTC FDB011664 Coumestrin Constituent of Glycine max (soybean). Coumestrin is found in alfalfa, soy bean, and pulses. Coumestrin Coumestrol 3-O-glucoside C21H18O10 430.3616 430.089996796 14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 92631-72-6 OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2 JSKGNHCHUPJTOQ-UHFFFAOYSA-N belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Coumestans Organic compounds Phenylpropanoids and polyketides Isoflavonoids Coumestans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Acetals Angular furanocoumarins Benzofurans Furans Furopyrans 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 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Angular furanocoumarin Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Coumarin Coumestan Furan Furanocoumarin Furopyran 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 logp 0.87 ALOGPS logs -2.36 ALOGPS solubility 1.89e+00 g/l ALOGPS logp 0.13 ChemAxon pka_strongest_acidic 9.11 ChemAxon pka_strongest_basic -3 ChemAxon iupac 14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one ChemAxon average_mass 430.3616 ChemAxon mono_mass 430.089996796 ChemAxon smiles OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O ChemAxon formula C21H18O10 ChemAxon inchi InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2 ChemAxon inchikey JSKGNHCHUPJTOQ-UHFFFAOYSA-N ChemAxon polar_surface_area 159.05 ChemAxon refractivity 101.76 ChemAxon polarizability 42.11 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14294 Specdb::CMs 43369 Specdb::CMs 162595 Specdb::MsMs 90915 Specdb::MsMs 90916 Specdb::MsMs 90917 Specdb::MsMs 154191 Specdb::MsMs 154192 Specdb::MsMs 154193 Specdb::MsMs 2248349 Specdb::MsMs 2250048 Specdb::MsMs 2664178 Specdb::MsMs 2664179 Specdb::MsMs 2664180 Specdb::MsMs 3017223 Specdb::MsMs 3017224 Specdb::MsMs 3017225 HMDB33587 #<Reference:0x000055ce3054e1e8> Alfalfa Type 1 specific Medicago sativa 3879 Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847