1.0 2020-03-10 17:03:42 UTC 2020-03-13 22:44:01 UTC BMDB0096252 BMDB96252 {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulphanylium ({7-[3,5-dihydroxy-4-(sulphooxy)phenyl]-6-hydroxy-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}methyl)oxidanium C18H12O11S 436.34 436.01003238 {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26) GKLJHKNETPWJSD-UHFFFAOYSA-N belongs to the class of organic compounds known as 3-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-3 position of the flavonoid skeleton. Organic compounds Phenylpropanoids and polyketides Flavonoids Hydroxyflavonoids 3-hydroxyflavonoids 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids Aromatic alcohols Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Phenylsulfates Primary alcohols Resorcinols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid Alcohol Aromatic alcohol Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Cyclic ketone Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenoxy compound Phenylsulfate Primary alcohol Resorcinol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic heteropolycyclic compounds logp 0.56 ALOGPS logs -3.05 ALOGPS logp -1.5 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid ChemAxon average_mass 436.34 ChemAxon mono_mass 436.01003238 ChemAxon smiles OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 ChemAxon formula C18H12O11S ChemAxon inchi InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26) ChemAxon inchikey GKLJHKNETPWJSD-UHFFFAOYSA-N ChemAxon polar_surface_area 180.05 ChemAxon refractivity 105.6 ChemAxon polarizability 39.76 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 171343 Specdb::MsMs 1237651 Specdb::MsMs 1237652 Specdb::MsMs 1237653 Specdb::MsMs 1353106 Specdb::MsMs 1353107 Specdb::MsMs 1353108 Specdb::MsMs 2706983 Specdb::MsMs 2706984 Specdb::MsMs 2706985 Specdb::MsMs 2998364 Specdb::MsMs 2998365 Specdb::MsMs 2998366 Specdb::NmrOneD 70892 Specdb::NmrOneD 70893 Specdb::NmrOneD 70894 Specdb::NmrOneD 70895 Specdb::NmrOneD 70896 Specdb::NmrOneD 70897 Specdb::NmrOneD 70898 Specdb::NmrOneD 70899 Specdb::NmrOneD 70900 Specdb::NmrOneD 70901 Specdb::NmrOneD 70902 Specdb::NmrOneD 70903 Specdb::NmrOneD 70904 Specdb::NmrOneD 70905 Specdb::NmrOneD 70906 Specdb::NmrOneD 70907 Specdb::NmrOneD 70908 Specdb::NmrOneD 70909 Specdb::NmrOneD 70910 Specdb::NmrOneD 70911 FDB083683 74851498 134159949