1.0 2012-01-20 01:16:44 UTC 2025-11-19 03:00:07 UTC FDB029997 Schisandrin B A polyphenol metabolite detected in biological fluids [PhenolExplorer] C23H28O6 400.4648 400.188588628 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaene schisandrin B COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC4=C(OCO4)C(OC)=C23)=C1 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 RTZKSTLPRTWFEV-UHFFFAOYSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Benzodioxoles Dibenzocyclooctadiene lignans Hydrocarbon derivatives Oxacyclic compounds Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dibenzocyclooctane lignan Ether Hydrocarbon derivative Hydrolyzable tannin Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 4.37 ALOGPS logs -4.78 ALOGPS solubility 6.62e-03 g/l ALOGPS logp 4.64 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaene ChemAxon average_mass 400.4648 ChemAxon mono_mass 400.188588628 ChemAxon smiles COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC4=C(OCO4)C(OC)=C23)=C1 ChemAxon formula C23H28O6 ChemAxon inchi InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 ChemAxon inchikey RTZKSTLPRTWFEV-UHFFFAOYSA-N ChemAxon polar_surface_area 55.38 ChemAxon refractivity 109.39 ChemAxon polarizability 43.37 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 107235 Specdb::CMs 119569 Specdb::CMs 126113 Specdb::CMs 127760 Specdb::MsMs 1300369 Specdb::MsMs 1300370 Specdb::MsMs 1300371 Specdb::MsMs 1414954 Specdb::MsMs 1414955 Specdb::MsMs 1414956