1.0 2010-04-08 22:11:41 UTC 2019-11-26 03:11:14 UTC FDB015173 Isotrifoliol Constituent of Glycyrrhiza uralensis (Chinese licorice). Isotrifoliol is found in herbs and spices. 3,9-Dihydroxy-1-methoxycoumestan Isotrifoliol C16H10O6 298.247 298.047738052 5,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one 5,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one COC1=C2C3=C(C4=C(O3)C=C(O)C=C4)C(=O)OC2=CC(O)=C1 InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3 OVLUQDOJWGTPHA-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 logp 2.54 ALOGPS logs -2.97 ALOGPS solubility 3.18e-01 g/l ALOGPS logp 2.24 ChemAxon pka_strongest_acidic 7.21 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 5,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one ChemAxon average_mass 298.247 ChemAxon mono_mass 298.047738052 ChemAxon smiles COC1=C2C3=C(C4=C(O3)C=C(O)C=C4)C(=O)OC2=CC(O)=C1 ChemAxon formula C16H10O6 ChemAxon inchi InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3 ChemAxon inchikey OVLUQDOJWGTPHA-UHFFFAOYSA-N ChemAxon polar_surface_area 89.13 ChemAxon refractivity 76.08 ChemAxon polarizability 29.11 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15694 Specdb::CMs 44800 Specdb::CMs 159338 Specdb::MsMs 88617 Specdb::MsMs 88618 Specdb::MsMs 88619 Specdb::MsMs 151380 Specdb::MsMs 151381 Specdb::MsMs 151382 Specdb::MsMs 2756659 Specdb::MsMs 2756660 Specdb::MsMs 2756661 Specdb::MsMs 2948766 Specdb::MsMs 2948767 Specdb::MsMs 2948768 HMDB36305 #<Reference:0x00007f093c043b38> Herbs and Spices Unknown generic