1.0 2020-03-10 17:03:40 UTC 2020-03-13 22:44:00 UTC BMDB0096250 BMDB96250 (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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-methyl-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 {3-[3,5-dihydroxy-4-(sulphooxy)phenyl]-4-hydroxy-7-methyl-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene}oxidanium C18H12O10S 420.34 420.01511776 (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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-methyl-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 CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25) XIMSGUZKKJGEFK-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 Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Phenylsulfates Resorcinols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 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 Resorcinol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic heteropolycyclic compounds logp 0.84 ALOGPS logs -3.16 ALOGPS logp 1.62 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2,6-dihydroxy-4-{4-hydroxy-7-methyl-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 420.34 ChemAxon mono_mass 420.01511776 ChemAxon smiles CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1 ChemAxon formula C18H12O10S ChemAxon inchi InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25) ChemAxon inchikey XIMSGUZKKJGEFK-UHFFFAOYSA-N ChemAxon polar_surface_area 159.82 ChemAxon refractivity 104.05 ChemAxon polarizability 38.76 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 4 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 146776 Specdb::MsMs 1236682 Specdb::MsMs 1236683 Specdb::MsMs 1236684 Specdb::MsMs 1352149 Specdb::MsMs 1352150 Specdb::MsMs 1352151 Specdb::MsMs 2437453 Specdb::MsMs 2437454 Specdb::MsMs 2437455 Specdb::MsMs 2527779 Specdb::MsMs 2527780 Specdb::MsMs 2527781 FDB083674 74851497 134159947 169005