1.0 2010-04-08 22:09:59 UTC 2019-11-26 03:06:07 UTC FDB012076 3-O-Methylglycyrol Isolated from Glycyrrhiza subspecies roots. 3-O-Methylglycyrol is found in root vegetables. 1-O-Methylglycyrol 3-O-Methylglycyrol 5-O-Methylglycyrol 9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan C22H20O6 380.3906 380.125988372 14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-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-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 23013-85-6 COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3 ACDSUMGMZHXCRO-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 Alkyl aryl ethers Angular furanocoumarins Anisoles Benzofurans Furans Furopyrans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Angular furanocoumarin Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Coumarin Coumestan Ether Furan Furanocoumarin Furopyran Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Coumestan flavonoids logp 4.03 ALOGPS logs -4.06 ALOGPS solubility 3.30e-02 g/l ALOGPS melting_point Mp 259-260.5° logp 4.11 ChemAxon pka_strongest_acidic 9.1 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-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 380.3906 ChemAxon mono_mass 380.125988372 ChemAxon smiles COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C ChemAxon formula C22H20O6 ChemAxon inchi InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3 ChemAxon inchikey ACDSUMGMZHXCRO-UHFFFAOYSA-N ChemAxon polar_surface_area 78.13 ChemAxon refractivity 104.81 ChemAxon polarizability 40.73 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12378 Specdb::CMs 43560 Specdb::CMs 153060 Specdb::MsMs 86175 Specdb::MsMs 86176 Specdb::MsMs 86177 Specdb::MsMs 148428 Specdb::MsMs 148429 Specdb::MsMs 148430 Specdb::MsMs 2350606 Specdb::MsMs 2350607 Specdb::MsMs 2350608 Specdb::MsMs 2588206 Specdb::MsMs 2588207 Specdb::MsMs 2588208 HMDB33883 #<Reference:0x000055ce31756c50> Root vegetables Unknown generic