1.0 2012-01-20 01:16:42 UTC 2025-11-19 03:00:06 UTC FDB029992 Schisandrol B A polyphenol metabolite detected in biological fluids [PhenolExplorer] C23H28O7 416.47 416.183503242 (9R,10R)-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)-hexaen-9-ol gomisin A 58546-54-6 [H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1 ZWRRJEICIPUPHZ-SFDCACGMSA-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 Tertiary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dibenzocyclooctane lignan Ether Hydrocarbon derivative Hydrolyzable tannin Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol logp 3.37 ALOGPS logs -4.21 ALOGPS solubility 2.60e-02 g/l ALOGPS logp 3.32 ChemAxon pka_strongest_acidic 14.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac (9R,10R)-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)-hexaen-9-ol ChemAxon average_mass 416.47 ChemAxon mono_mass 416.183503242 ChemAxon smiles [H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O ChemAxon formula C23H28O7 ChemAxon inchi InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1 ChemAxon inchikey ZWRRJEICIPUPHZ-SFDCACGMSA-N ChemAxon polar_surface_area 75.61 ChemAxon refractivity 111.08 ChemAxon polarizability 44.19 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78699 Specdb::MsMs 78700 Specdb::MsMs 78701 Specdb::MsMs 139122 Specdb::MsMs 139123 Specdb::MsMs 139124 Specdb::MsMs 3607507 Specdb::MsMs 3607508 Specdb::MsMs 3607509 Specdb::MsMs 3607510 Specdb::MsMs 3607511 Specdb::MsMs 3607512