1.0 2012-01-20 01:16:43 UTC 2025-11-19 03:00:06 UTC FDB029994 Schisantherin A A polyphenol metabolite detected in biological fluids [PhenolExplorer] C30H32O9 536.5697 536.204632622 (8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl benzoate (8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl benzoate 58546-56-8 COC1=C(OC)C(OC)=C2C(=C1)[C@H](OC(=O)C1=CC=CC=C1)[C@@](C)(O)[C@@H](C)CC1=C2C(OC)=C2OCOC2=C1 InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 UFCGDBKFOKKVAC-DSASHONVSA-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 Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Dibenzocyclooctadiene lignans Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzodioxole Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Dibenzocyclooctane lignan Ether Hydrocarbon derivative Hydrolyzable tannin Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol Lignans tannin logp 4.34 ALOGPS logs -5.52 ALOGPS solubility 1.62e-03 g/l ALOGPS logp 4.9 ChemAxon pka_strongest_acidic 13.67 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl benzoate ChemAxon average_mass 536.5697 ChemAxon mono_mass 536.204632622 ChemAxon smiles COC1=C(OC)C(OC)=C2C(=C1)[C@H](OC(=O)C1=CC=CC=C1)[C@@](C)(O)[C@@H](C)CC1=C2C(OC)=C2OCOC2=C1 ChemAxon formula C30H32O9 ChemAxon inchi InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 ChemAxon inchikey UFCGDBKFOKKVAC-DSASHONVSA-N ChemAxon polar_surface_area 101.91 ChemAxon refractivity 142.1 ChemAxon polarizability 56.27 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1219807 Specdb::MsMs 1219808 Specdb::MsMs 1219809 Specdb::MsMs 1335502 Specdb::MsMs 1335503 Specdb::MsMs 1335504