1.0 2012-01-20 01:16:42 UTC 2025-11-19 03:00:05 UTC FDB029990 Schisandrin A polyphenol metabolite detected in biological fluids [PhenolExplorer] C24H32O7 432.5067 432.214803378 3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol 3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol 7432-28-2 COC1=C(OC)C(OC)=C2C(CC(C)C(C)(O)CC3=CC(OC)=C(OC)C(OC)=C23)=C1 InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 YEFOAORQXAOVJQ-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 homopolycyclic compounds Alkyl aryl ethers Anisoles Dibenzocyclooctadiene lignans Hydrocarbon derivatives Tertiary alcohols Alcohol Alkyl aryl ether Anisole Aromatic homopolycyclic compound Benzenoid Dibenzocyclooctane lignan Ether Hydrocarbon derivative Hydrolyzable tannin Organic oxygen compound Organooxygen compound Tertiary alcohol tannin logp 3.76 ALOGPS logs -4.57 ALOGPS solubility 1.17e-02 g/l ALOGPS logp 3.39 ChemAxon pka_strongest_acidic 14.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol ChemAxon average_mass 432.5067 ChemAxon mono_mass 432.214803378 ChemAxon smiles COC1=C(OC)C(OC)=C2C(CC(C)C(C)(O)CC3=CC(OC)=C(OC)C(OC)=C23)=C1 ChemAxon formula C24H32O7 ChemAxon inchi InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 ChemAxon inchikey YEFOAORQXAOVJQ-UHFFFAOYSA-N ChemAxon polar_surface_area 75.61 ChemAxon refractivity 118.23 ChemAxon polarizability 46.68 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 105149 Specdb::CMs 117196 Specdb::CMs 128444 Specdb::MsMs 1298182 Specdb::MsMs 1298183 Specdb::MsMs 1298184 Specdb::MsMs 1412797 Specdb::MsMs 1412798 Specdb::MsMs 1412799 Specdb::MsMs 2226552 Specdb::MsMs 2227013 Specdb::MsMs 2227719 Specdb::MsMs 2228195 Specdb::MsMs 2228947 Specdb::MsMs 2229412 Specdb::MsMs 2230045 Specdb::MsMs 2230474 Specdb::MsMs 2231290 Specdb::MsMs 2231726 Specdb::MsMs 2232485 Specdb::MsMs 2232932 Specdb::MsMs 2233599 Specdb::MsMs 2234067 Specdb::MsMs 2234859 Specdb::MsMs 2235317 Specdb::MsMs 2236679 Specdb::MsMs 2236707 Specdb::MsMs 2238737